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Disseminating quality controlled scientific knowledge

Journal of Cheminformatics

ISSN: 1758--2946
Publisher: BioMed Central


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KnowledgeSpace - a publicly available virtual chemistry space PDF available

Author(s): Detering Carsten | Claussen H | Gastreich M | Lemmen C
Volume: 2
Issue: Suppl 1
Year: 2010
A Branch-and-Bound approach for tautomer enumeration PDF available

Author(s): Thalheim Torsten | Ebert R-U | Kühne R | Schüürmann G
Volume: 2
Issue: Suppl 1
Year: 2010
Quantifying model errors using similarity to training data PDF available

Author(s): Brown Rob D | Honeycutt JD | Aaron SL
Volume: 2
Issue: Suppl 1
Year: 2010
A unified approach to the applicability domain problem of QSAR models PDF available

Author(s): Horvath Dragos | Marcou Gilles | Varnek Alexandre
Volume: 2
Issue: Suppl 1
Year: 2010
Cross-validation is dead. Long live cross-validation! Model validation based on resampling PDF available

Author(s): Baumann Knut
Volume: 2
Issue: Suppl 1
Year: 2010
Representation and searching of biomolecules PDF available

Author(s): Durant Joeseph L | Chen WL | Christie BD | Grier DL | Leland BA | Nourse JG
Volume: 2
Issue: Suppl 1
Year: 2010
Molecular bioactivity extrapolation to novel targets by support vector machines PDF available

Author(s): Van Westen Gerard JP | Wegner JK | IJzerman AP | Van Vlijmen HWT | Bender A
Volume: 2
Issue: Suppl 1
Year: 2010
The role of systems modeling in drug discovery and predictive health PDF available

Author(s): Voit Eberhard O
Volume: 2
Issue: Suppl 1
Year: 2010
Fleksy: a flexible approach to induced fit docking PDF available

Author(s): Wagener Markus | Nabuurs SB | de Vlieg J
Volume: 2
Issue: Suppl 1
Year: 2010
Ion permeation through neuronal nAChR ion channel PDF available

Author(s): Krüger Jens | Fels G
Volume: 2
Issue: Suppl 1
Year: 2010
Approaching the limits: scoring functions for affinity prediction PDF available

Author(s): Sotriffer Christoph
Volume: 2
Issue: Suppl 1
Year: 2010
CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes PDF available

Author(s): Sommer Björn | Dingersen T | Schneider S | Rubert S | Gamroth C
Volume: 2
Issue: Suppl 1
Year: 2010
Systems chemistry: from chemical self-replication to trisoligo-based nanoconstruction PDF available

Author(s): von Kiedrowski Günter
Volume: 2
Issue: Suppl 1
Year: 2010
Current aspects and future trends of computer-aided rescaffolding PDF available

Author(s): Baringhaus Karl-Heinz | Hessler Gerhard | Klabunde Thomas
Volume: 2
Issue: Suppl 1
Year: 2010
Personalized information spaces: improved access to chemical digital libraries PDF available

Author(s): Koepler O | Balke W-T | Köhncke B | Sens I | Tönnies S
Volume: 2
Issue: Suppl 1
Year: 2010
Integration of chemical information with protein sequences and 3D structures PDF available

Author(s): Golovin Adel | Henrick K | Kleywegt G
Volume: 2
Issue: Suppl 1
Year: 2010
ChemSpider - building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry PDF available

Author(s): Williams Anthony J | Tkachenko Valery | Golotvin Sergey | Kidd Richard | McCann Graham
Volume: 2
Issue: Suppl 1
Year: 2010
Mechanistic studies on the ring-opening polymerisation of D,L-lactide with zinc guanidine complexes PDF available

Author(s): Herres-Pawlis S | Börner J | dos Santos Vieira I | Flörke U
Volume: 2
Issue: Suppl 1
Year: 2010
Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics PDF available

Author(s): Wittekindt Carsten | Kuhn H
Volume: 2
Issue: Suppl 1
Year: 2010
Random molecular substructures as fragment-type descriptors PDF available

Author(s): Batista José
Volume: 2
Issue: Suppl 1
Year: 2010
The protein flexibility in receptor-ligand docking simulations PDF available

Author(s): Tristram Frank
Volume: 2
Issue: Suppl 1
Year: 2010
3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance? PDF available

Author(s): Wolber Gerhard | Seidel T | Bendix F
Volume: 2
Issue: Suppl 1
Year: 2010
OrChem PDF available

Author(s): Rijnbeek Mark
Volume: 2
Issue: Suppl 1
Year: 2010
Dingo: 2D molecule and reaction structural formula rendering library PDF available

Author(s): Kozhevnikov Mikhail | Karulin Boris
Volume: 2
Issue: Suppl 1
Year: 2010
Bingo from SciTouch LLC: chemistry cartridge for Oracle database PDF available

Author(s): Pavlov Dmitry | Rybalkin Mikhail | Karulin Boris
Volume: 2
Issue: Suppl 1
Year: 2010
5th German Conference on Chemoinformatics: 23. CIC-Workshop. November 8-10, 2009, Goslar, Germany PDF available

Author(s): Oellien Frank | Fechner Uli | Engel Thomas
Volume: 2
Issue: Suppl 1
Year: 2010
OCHEM - on-line CHEmical database & modeling environment PDF available

Author(s): Novotarskyi Sergii | Sushko Iurii | Körner R | Kumar Anil | Rupp Matthias | Prokopenko VV | Tetko Igor
Volume: 2
Issue: Suppl 1
Year: 2010
SBE13, a newly identified inhibitor of inactive polo-like kinase 1 PDF available

Author(s): Keppner Sarah | Proschak Ewgenij | Schneider Gisbert | Spänkuch B
Volume: 2
Issue: Suppl 1
Year: 2010
The pipelined metabolite identification based on MS fragmentation PDF available

Author(s): Rojas-Cherto Miguel | Kasper PT | Julio E Peironcely | Reijmers T | Vreeken RJ | Hankemeier T
Volume: 2
Issue: Suppl 1
Year: 2010
Rescoring of docking poses using force field-based methods PDF available

Author(s): Fischer Nina M | Schneider WM | Kohlbacher O
Volume: 2
Issue: Suppl 1
Year: 2010
Get the best from substructure mining PDF available

Author(s): Kazius Jeroen
Volume: 2
Issue: Suppl 1
Year: 2010
PoseView -- molecular interaction patterns at a glance PDF available

Author(s): Stierand Katrin | Rarey Matthias
Volume: 2
Issue: Suppl 1
Year: 2010
Mining public-source databases for structure-activity relationships PDF available

Author(s): Wendt Bernd | Bös Fabian | Uhrig Ulrike
Volume: 2
Issue: Suppl 1
Year: 2010
Ionotropic GABA receptors: modelling and design of selective ligands PDF available

Author(s): Palyulin Vladimir A | Radchenko EV | Osolodkin DE | Chupakhin VI | Zefirov NS
Volume: 2
Issue: Suppl 1
Year: 2010
Evolutionary design of selective adenosine receptor ligands PDF available

Author(s): van der Eelke Horst | Kruisselbrink J | Aleman A | Emmerich MT | Bender Andreas | IJzerman AP
Volume: 2
Issue: Suppl 1
Year: 2010
Adaptive matrix metrics for molecular descriptor assessment in QSPR classification PDF available

Author(s): Soto Axel J | Strickert Marc | Vazquez GE
Volume: 2
Issue: Suppl 1
Year: 2010
Fingerprint-based detection of acute aquatic toxicity PDF available

Author(s): Pireddu Luca | Michielan L | Floris M | Rodriguez-Tomé P | Moro S
Volume: 2
Issue: Suppl 1
Year: 2010
QSAR of anti-inflammatory drugs PDF available

Author(s): Khayrullina Veronica R | Bögel H
Volume: 2
Issue: Suppl 1
Year: 2010
Semi-empirical derived descriptors for the modelling of properties of N-containing heterocycles PDF available

Author(s): Entzian Alexander | Bögel Horst | Buchholz Mirko | Heiser Ulrich
Volume: 2
Issue: Suppl 1
Year: 2010
A combined combinatorial and pKa-based approach to ligand protonation states PDF available

Author(s): ten Brink Tim | Exner Thomas E
Volume: 2
Issue: Suppl 1
Year: 2010
Automatic pharmacophore model generation using weighted substructure assignments PDF available

Author(s): Jahn Andreas | Planatscher H | Hinselmann Georg | Fechner Nikolas | Zell A
Volume: 2
Issue: Suppl 1
Year: 2010
Applicability domain for classification problems PDF available

Author(s): Sushko Iurii | Novotarskyi S | Pandey AK | Körner R | Tetko Igor
Volume: 2
Issue: Suppl 1
Year: 2010
Classification of CYP450 1A2 inhibitors using PubChem data PDF available

Author(s): Novotarskyi Sergii | Sushko Iurii | Körner R | Pandey AK | Tetko Igor
Volume: 2
Issue: Suppl 1
Year: 2010
jsMolEditor: an open source molecule editor for the next generation web PDF available

Author(s): Duan L
Volume: 2
Issue: Suppl 1
Year: 2010
Expanding and understanding metabolite space PDF available

Author(s): Peironcely Julio E | Bender Andreas | Rojas-Chertó M | Reijmers T | Coulier L | Hankemeier T
Volume: 2
Issue: Suppl 1
Year: 2010
Kernel-based estimation of the applicability domain of QSAR models PDF available

Author(s): Fechner Nikolas | Hinselmann Georg | Jahn A | Zell A
Volume: 2
Issue: Suppl 1
Year: 2010
A comparative study of in silico prediction of pKa PDF available

Author(s): Matijssen C
Volume: 2
Issue: Suppl 1
Year: 2010
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets PDF available

Author(s): Hinselmann Georg | Fechner Nikolas | Jahn A | Zell Andreas
Volume: 2
Issue: Suppl 1
Year: 2010
Prediction of highly-connected 'hub'-proteins in protein interaction networks using QSAR PDF available

Author(s): Hsing M | Byler K | Cherkasov A
Volume: 2
Issue: Suppl 1
Year: 2010
Progress on an open source computer-assisted structure elucidation suite (SENECA) PDF available

Author(s): Kuhn Stefan | Steinbeck Christoph
Volume: 2
Issue: Suppl 1
Year: 2010
Maximum-score diversity selection for early drug discovery PDF available

Author(s): Meinl Thorsten | Ostermann C | Nimz O | Zaliani A | Berthold MR
Volume: 2
Issue: Suppl 1
Year: 2010
Ligand-side tautomer enumeration and scoring for structure-based drug-design PDF available

Author(s): Seidel Thomas | Wolber G
Volume: 2
Issue: Suppl 1
Year: 2010
Multi-parameter scoring functions for ligand- and structure-based de novo design PDF available

Author(s): Bös Fabian | Smith KM | Liu Q
Volume: 2
Issue: Suppl 1
Year: 2010
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset PDF available

Author(s): Marcou G | Lachiche N | Brillet L | Paris J-M | Varnek A
Volume: 2
Issue: Suppl 1
Year: 2010
The status of the InChI project and the InChI trust PDF available

Author(s): Heller Stephen | McNaught Alan
Volume: 2
Issue: Suppl 1
Year: 2010
Computational fragment-based drug design to explore the hydrophobic subpocket of the mitotic kinesin Eg5 allosteric binding site PDF available

Author(s): Oguievetskaia Ksenia | Martin-Chanas Laetitia | Vorotyntsev Artem | Doppelt-Azeroual Olivia | Brotel Xavier | Adcock Stewart A | de Brevern Alexandre G | Delfaud Francois | Moriaud Fabrice
Volume: 2
Issue: Suppl 1
Year: 2010
OrChem: an open source chemistry search engine for Oracle PDF available

Author(s): Rijnbeek Mark L | Steinbeck Christoph
Volume: 2
Issue: Suppl 1
Year: 2010
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist PDF available

Author(s): Rupp Matthias | Schroeter T | Steri R | Proschak Ewgenij | Hansen K | Zettl H | Rau O | Schubert-Zsilavecz M | Müller K-R | Schneider Gisbert
Volume: 2
Issue: Suppl 1
Year: 2010
Picking out polymorphs: H-bond prediction and crystal structure stability PDF available

Author(s): Galek Peter TA | Allen Frank H | Fábián László
Volume: 2
Issue: Suppl 1
Year: 2010
Ensemble docking revisited PDF available

Author(s): Korb Oliver | Bowden S | Olsson T | Frenkel D | Liebeschuetz J | Cole J
Volume: 2
Issue: Suppl 1
Year: 2010
Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis PDF available

Author(s): Koch Oliver | Jäger T | Flohé L | Selzer PM
Volume: 2
Issue: Suppl 1
Year: 2010
High throughput in-silico screening against flexible protein receptors PDF available

Author(s): Pérez-Sánchez Horacio | Fischer Bernhard | Kokh Daria | Merlitz Holger | Wenzel Wolfgang
Volume: 2
Issue: Suppl 1
Year: 2010
Systematic extraction of structure-activity relationship information from biological screening data PDF available

Author(s): Wawer Mathias | Peltason L | Bajorath Jürgen
Volume: 2
Issue: Suppl 1
Year: 2010
CWM global search - an internet search engine for the chemist PDF available

Author(s): Kos Alexander | Himmler H-J
Volume: 2
Issue: Suppl 1
Year: 2010
Updating existing QSAR models: selection and weighting of new data PDF available

Author(s): Öberg Tomas | Liu T
Volume: 2
Issue: Suppl 1
Year: 2010
Bioisosteric similarity of drugs in virtual screening PDF available

Author(s): Hutter Michael C | Krier Markus
Volume: 2
Issue: Suppl 1
Year: 2010
pharmACOphore: multiple flexible ligand alignment based on ant colony optimization PDF available

Author(s): Hessler Gerhard | Korb Oliver | Monecke P | Stützle T | Exner TE
Volume: 2
Issue: Suppl 1
Year: 2010
Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models PDF available

Author(s): van den Hoven Olaf | van Westen Gerard | Bender Andreas
Volume: 2
Issue: Suppl 1
Year: 2010
A theoretical investigation of microhydration of amino acids PDF available

Author(s): Michaux Catherine | Wouters J | Jacquemin D | Perpète Eric A
Volume: 2
Issue: Suppl 1
Year: 2010
Molecular fragments chemoinformatics PDF available

Author(s): Kuhn Hubert | Neumann Stefan | Steinbeck Christoph | Wittekindt Carsten | Zielesny Achim
Volume: 2
Issue: Suppl 1
Year: 2010
CARTESIUS: a group function based toolkit for hybrid molecular modelling PDF available

Author(s): Rudenko Mikhail | Tchougreeff AL
Volume: 2
Issue: Suppl 1
Year: 2010
Protein negative/positively cooperative binding to zwitterionic/anionic vesicles PDF available

Author(s): Torrens F | Castellano G
Volume: 2
Issue: Suppl 1
Year: 2010
Where are the boundaries? Automated pocket detection for druggability studies PDF available

Author(s): Volkamer Andrea | Grombacher T | Rarey Matthias
Volume: 2
Issue: Suppl 1
Year: 2010
Modelling dissociation constants of organic acids by local molecular parameters PDF available

Author(s): Yu Haiying | Kühne R | Ebert R-U | Schüürmann G
Volume: 2
Issue: Suppl 1
Year: 2010
Prediction of the partition coefficient between air and body compartments from the chemical structure PDF available

Author(s): Stöckl Stefanie | Kühne R | Ebert R-U | Schüürmann G
Volume: 2
Issue: Suppl 1
Year: 2010
Embedded infrastructure for primary data in chemistry PDF available

Author(s): Grbavac Igor | Koepler Oliver | Dohmeyer-Fischer S | Fels Gregor | Sens Irina | Brase J
Volume: 2
Issue: Suppl 1
Year: 2010
Comparing manual and automated extraction of chemical entities from documents PDF available

Author(s): Tyrchan Christian | Muresan Sorel
Volume: 2
Issue: Suppl 1
Year: 2010
ChEBI: a chemistry ontology and database PDF available

Author(s): de Matos Paula | Dekker A | Ennis M | Hastings Janna | Haug K | Turner S | Steinbeck Christoph
Volume: 2
Issue: Suppl 1
Year: 2010
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation

Author(s): Thalheim T | Wondrousch D | Stöckl S | Mulliner D | Ebert R-U | Kühne R | Schüürmann G
Volume: 3
Issue: Suppl 1
Year: 2011
Quantum chemical calculations on a unified pH scale for all phases

Author(s): Goll SK | Himmel D | Leito I | Krossing I
Volume: 3
Issue: Suppl 1
Year: 2011
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

Author(s): dos Santos Vieira I | Börner J | Flörke U | Herres-Pawlis S
Volume: 3
Issue: Suppl 1
Year: 2011
LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations

Author(s): Czodrowski P | Søndergaard CR | Dohm S | Klebe G | Nielsen JE
Volume: 3
Issue: Suppl 1
Year: 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Author(s): Sushko I | Pandey AK | Novotarskyi S | Körner R | Rupp M | Teetz W | Brandmaier S | Abdelaziz A | Prokopenko VV | Tanchuk VY | Todeschini R | Varnek A | Marcou G | Ertl P | Potemkin V | Grishina M | Gasteiger J | Baskin II | Palyulin VA | Radchenko EV | Welsh WJ | Kholodovych V | Chekmarev D | Cherkasov A | Aires-de-Sousa J | Zhang Q-Y | Bender A | Nigsch F | Patiny L | Williams A | Tkachenko V | Tetko IV
Volume: 3
Issue: Suppl 1
Year: 2011
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

Author(s): Duan J | Sastry M | Dixon SL | Lowrie JF | Sherman W
Volume: 3
Issue: Suppl 1
Year: 2011
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Author(s): Moreno P | Jayaseelan KV | Steinbeck C
Volume: 3
Issue: Suppl 1
Year: 2011
Application of a chemical reactivity database to predict toxicity for reactive mechanisms

Author(s): Schwöbel JAH | Madden JC | Cronin MTD
Volume: 3
Issue: Suppl 1
Year: 2011
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

Author(s): Palyulin VA | Osolodkin DI | Zefirov NS
Volume: 3
Issue: Suppl 1
Year: 2011
QSPR designer – a program to design and evaluate QSPR models. Case study on pKa prediction

Author(s): Skřehota O | Vařeková RS | Geidl S | Kudera M | Sehnal D | Ionescu C-M | Koča J
Volume: 3
Issue: Suppl 1
Year: 2011
A framework and workflow system for virtual screening and molecular docking

Author(s): Schumann M | Röttig M | Fischer NM | Kohlbacher O
Volume: 3
Issue: Suppl 1
Year: 2011
MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science

Author(s): Birkenheuer G | Blunk D | Breuers S | Brinkmann A | dos Santos Vieira I | Fels G | Gesing S | Grunzke R | Herres-Pawlis S | Kohlbacher O | Kruber N | Krüger J | Lang U | Packschies L | Müller-Pfefferkorn R | Schäfer P | Schmalz H-G | Steinke T | Warzecha K-D | Wewior M
Volume: 3
Issue: Suppl 1
Year: 2011
Hydrogen placement in protein-ligand complexes under consideration of tautomerism

Author(s): Bietz S | Urbaczek S | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2011
chemfp - fast and portable fingerprint formats and tools

Author(s): Dalke AP
Volume: 3
Issue: Suppl 1
Year: 2011
Searching substructures in fragment spaces

Author(s): Ehrlich H-C | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2011
Rational, computer-aided design of multi-target ligands

Author(s): Achenbach J | Proschak E
Volume: 3
Issue: Suppl 1
Year: 2011
WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry

Author(s): Warner Dan J | St-Gallay Stephen A | Griffen Edward J
Volume: 3
Issue: Suppl 1
Year: 2011
Graph kernels for chemoinformatics – a critical discussion

Author(s): Rupp Matthias
Volume: 3
Issue: Suppl 1
Year: 2011
Representation of Markush structures: from molecules toward patents

Author(s): Csepregi Szabolcs | Máté Nóra | Wágner Róbert | Csizmazia Tamás | Dóránt Szilárd | Bíró Erika | Dudgeon Tim | Baharev Ali | Csizmadia Ferenc
Volume: 3
Issue: Suppl 1
Year: 2011
Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics

Author(s): Steinbeck Christoph | Kuhn Stefan | Jayaseelan Kalai Vanii | Moreno Pablo
Volume: 3
Issue: Suppl 1
Year: 2011
Cheminformatics and computational chemistry in lead optimisation

Author(s): Leach Andrew R
Volume: 3
Issue: Suppl 1
Year: 2011
Chemical ontologies: what are they, what are they for and what are the challenges

Author(s): Hastings Janna | Adams Nico | Ennis Marcus | Hull Duncan | Steinbeck Christoph
Volume: 3
Issue: Suppl 1
Year: 2011
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

Author(s): Landrum Gregory | Lewis Richard | Palmer Andrew | Stiefl Nikolaus | Vulpetti Anna
Volume: 3
Issue: Suppl 1
Year: 2011
Cross-project HTS-datamining

Author(s): Guba Wolfgang | Stoffler Daniel
Volume: 3
Issue: Suppl 1
Year: 2011
Computational nanotechnology for functional coatings

Author(s): Cavalcanti Welchy | Hoffmann Michael | Amkreutz Marc | Schiffels Peter
Volume: 3
Issue: Suppl 1
Year: 2011
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

Author(s): Koch Oliver | Cappel Daniel | Nocker Monika | Jaeger Timo | Flohé Leopold | Sotriffer Christoph | Selzer Paul
Volume: 3
Issue: Suppl 1
Year: 2011
Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)

Author(s): Wallnoefer Hannes G | Lingott Torsten | Gutiérrez José | Merfort Irmgard | Liedl Klaus R
Volume: 3
Issue: Suppl 1
Year: 2011
Towards targeting protein-protein interfaces with small molecules

Author(s): Gohlke Holger | Metz Alexander | Pfleger Christopher | Krüger Dennis M | Kazemi Sina
Volume: 3
Issue: Suppl 1
Year: 2011
Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Author(s): Loving Kathryn | Salam Noeris | Cappel Daniel | Sherman Woody
Volume: 3
Issue: Suppl 1
Year: 2011
Hand in the snow

Author(s): Fitzpatrick Colleen
Volume: 3
Issue: Suppl 1
Year: 2011
Predicting drug polypharmacology using a novel surface property similarity-based approach

Author(s): Perez-Nueno Violeta I | Venkatraman Vishwesh | Mavridis Lazaros | Ritchie David W
Volume: 3
Issue: Suppl 1
Year: 2011
On the validity of popular assumptions in computational drug design

Author(s): Klebe Gerhard
Volume: 3
Issue: Suppl 1
Year: 2011
Molecular simulation grid

Author(s): Krüger Jens | Birkenheuer Georg | Blunk Dirk | Breuers Sebastian | Brinkmann André | Fels Gregor | Gesing Sandra | Grunzke Richard | Kohlbacher Oliver | Kruber Nico | Lang Ulrich | Packschies Lars | Müller-Pfefferkorn Ralph | Herres-Pawlis Sonja | Schäfer Patrick | Schmalz Hans-Günther | Steinke Thomas | Warzecha Klaus-Dieter | Wewior Martin
Volume: 3
Issue: Suppl 1
Year: 2011
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction

Author(s): Sayle Roger A | Petrov Plamen | Winter Jon | Muresan Sorel
Volume: 3
Issue: Suppl 1
Year: 2011
De novo design of molecular wires with optimal properties for solar energy conversion

Author(s): O’Boyle Noel M | Campbell Casey M | Hutchison Geoffrey R
Volume: 3
Issue: Suppl 1
Year: 2011
Composite multiscale chemical informatics for formulations: challenges and solutions

Author(s): Fraaije Johannes GEM | Gracia Ruben
Volume: 3
Issue: Suppl 1
Year: 2011
Chemical pattern visualization in 2D – the SMARTSviewer

Author(s): Schomburg Karen | Ehrlich Hans-Christian | Stierand Katrin | Rarey Matthias
Volume: 3
Issue: Suppl 1
Year: 2011
Constraint counting on RNA and ribosomal structures: linking flexibility and function

Author(s): Fulle Simone | Gohlke Holger
Volume: 3
Issue: Suppl 1
Year: 2011
Phototoxicity – from molecular descriptors to classification models

Author(s): Schmidt Friedemann | Evers Andreas | Amberg Alexander | Hessler Gerhard | Robles Catherine | Baringhaus Karl-Heinz
Volume: 3
Issue: Suppl 1
Year: 2011
German Conference on Chemoinformatics 2010 – organizers' notes

Author(s): Oellien Frank | Fechner Uli | Engel Thomas
Volume: 3
Issue: Suppl 1
Year: 2011
Novel ADMET design tool for chemists

Author(s): Miller DW | Fraczkiewicz R | Woltosz WS
Volume: 3
Issue: Suppl 1
Year: 2011
Visualization and virtual screening in molecular property spaces

Author(s): Klenner A | Reutlinger M | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2011
Application of spectrophores™ to map vendor chemical space using self-organising maps

Author(s): Thijs G | Langenaeker W | De Winter H
Volume: 3
Issue: Suppl 1
Year: 2011
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis

Author(s): Sherborne Brad
Volume: 3
Issue: Suppl 1
Year: 2011
CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution

Author(s): Truszkowski A | Neumann S | Zielesny A | Willighagen E | Steinbeck C
Volume: 3
Issue: Suppl 1
Year: 2011
Indigo: universal cheminformatics API

Author(s): Pavlov D | Rybalkin M | Karulin B | Kozhevnikov M | Savelyev A | Churinov A
Volume: 3
Issue: Suppl 1
Year: 2011
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes

Author(s): Sommer B | Dingersen T | Gamroth C | Heissmann AJ | Lukat G | Rotzoll R | Rubert S | Schäfer A | Krüger J
Volume: 3
Issue: Suppl 1
Year: 2011
Rapid binding site analysis by means of structural interaction fingerprint patterns – an implication to GPCR-targeted CADD

Author(s): Kosciolek T | Mordalski S | Bojarski AJ
Volume: 3
Issue: Suppl 1
Year: 2011
Evaluation of different machine learning methods for ligand-based virtual screening

Author(s): Kurczab R | Smusz S | Bojarski AJ
Volume: 3
Issue: Suppl 1
Year: 2011
Homology modelling of metabotropic glutamate receptor 2

Author(s): Mordalski S | Kosciolek T | Ravna A | Sylte I | Bojarski AJ
Volume: 3
Issue: Suppl 1
Year: 2011
Ketcher: web-based chemical structure editor

Author(s): Karulin B | Kozhevnikov M
Volume: 3
Issue: Suppl 1
Year: 2011
Brute-force pharmacophore assessment and scoring with Open3DQSAR

Author(s): Tosco P | Balle T
Volume: 3
Issue: Suppl 1
Year: 2011
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins

Author(s): Scharfe M | Maurer B | Aktories K | Jung M | Sippl W
Volume: 3
Issue: Suppl 1
Year: 2011
Extraction of useful bioisostere replacments from the PDB

Author(s): Ritschel T | Wood DJ | de Vlieg J | Wagener M
Volume: 3
Issue: Suppl 1
Year: 2011
Predicting protein-protein interactions with DrugScorePPI: fully-flexible docking, scoring, and in silico alanine-scanning

Author(s): Krüger DM | Garzón JI | Montes PC | Gohlke H
Volume: 3
Issue: Suppl 1
Year: 2011
PARADOCKS – a framework for molecular docking

Author(s): Pippel M | Meier R | Sippl W
Volume: 3
Issue: Suppl 1
Year: 2011
Confab – generation of diverse low energy conformers

Author(s): O’Boyle NM | Vandermeersch T | Hutchison GR
Volume: 3
Issue: Suppl 1
Year: 2011
Cavka – a new automatic pharmacophore elucidation method in progress

Author(s): Koelling F | Baumann K
Volume: 3
Issue: Suppl 1
Year: 2011
Flexible alignment in 3D and its applications

Author(s): Kalaszi A | Imre G | Vargyas M
Volume: 3
Issue: Suppl 1
Year: 2011
Discovering HDAC class II selective inhibitors by multidisciplinary approach

Author(s): Lorenzi S | Beccari A | Carettoni D | Rubino M | Nardese V
Volume: 3
Issue: Suppl 1
Year: 2011
HYDEing the false positives – scoring for lead optimization

Author(s): Schneider N | Lange G | Klein R | Lemmen C | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2011
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

Author(s): Herres-Pawlis S | Haase R | Bienemann O
Volume: 3
Issue: Suppl 1
Year: 2011
Muse+TriposScore: a ligand-based de novo design approach

Author(s): Bös F | Uhrig U | Masek BB | Damewood JR
Volume: 3
Issue: Suppl 1
Year: 2011
Atomistic details of the phosphodiester cleavage of ribonuclease H

Author(s): Elsässer B | Fels G
Volume: 3
Issue: Suppl 1
Year: 2011
Revisiting the dataflow principle for chemical information processing

Author(s): Ihlenfeldt Wolf D
Volume: 4
Issue: Suppl 1
Year: 2012
A flexible-hydrogen interaction model for protein-ligand docking

Author(s): Henzler Angela M | Urbaczek Sascha | Schulz Benjamin | Rarey Matthias
Volume: 4
Issue: Suppl 1
Year: 2012
Status of the InChI algorithm and InChI trust

Author(s): Heller Stephen
Volume: 4
Issue: Suppl 1
Year: 2012
Potency-directed similarity searching using support vector machines

Author(s): Heikamp Kathrin | Wassermann Anne M | Bajorath Jürgen
Volume: 4
Issue: Suppl 1
Year: 2012
Tabu search based global optimization algorithms for problems in computational chemistry

Author(s): Grebner Christoph | Becker Johannes | Weber Daniel | Engels Bernd
Volume: 4
Issue: Suppl 1
Year: 2012
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions

Author(s): Heil Jochen | Frach Roland | Kast Stefan M
Volume: 4
Issue: Suppl 1
Year: 2012
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system

Author(s): Schwöbel Johannes AH | Bienfait Bruno | Gasteiger Johann | Kleinöder Thomas | Marusczyk Jörg | Sacher Oliver | Schwab Christof H | Tarkhov Aleksey | Terfloth Lothar | Cronin Mark TD
Volume: 4
Issue: Suppl 1
Year: 2012
Putting the available chemical space to the fingertips of our scientists

Author(s): Degen Jörg | Rogers-Evans Mark | Stoffler Daniel
Volume: 4
Issue: Suppl 1
Year: 2012
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets

Author(s): Marchese Robinson Richard L | Glen Robert C | Mitchell John BO
Volume: 4
Issue: Suppl 1
Year: 2012
Chemoinformatics in drug development

Author(s): Groom Colin R
Volume: 4
Issue: Suppl 1
Year: 2012
Aligning chemical structure diagrams with local search

Author(s): Hilbig Matthias | Rarey Matthias
Volume: 4
Issue: Suppl 1
Year: 2012
A computational method to facilitate structure-activity relationship transfer

Author(s): Wassermann Anne | Bajorath Jürgen
Volume: 4
Issue: Suppl 1
Year: 2012
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery

Author(s): Kohlbacher Oliver
Volume: 4
Issue: Suppl 1
Year: 2012
Virtual screening for plant PARP inhibitors – what can be learned from human PARP inhibitors?

Author(s): Heym Peter-Paul | Brandt Wolfgang | Wessjohann Ludger A | Niclas Hans-Joachim
Volume: 4
Issue: Suppl 1
Year: 2012
Molecular modeling of lipid drug formulations

Author(s): Birru Woldeamanuel A | Warren Dallas B | Porter Christopher JH | Pouton Colin W | Chalmers David K
Volume: 4
Issue: Suppl 1
Year: 2012
Improvements in docking scoring functions: the physics-based perspective

Author(s): Barril Xavier
Volume: 4
Issue: Suppl 1
Year: 2012
Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD

Author(s): Wang Li-hsing | Evers Andreas | Monecke Peter | Naumann Thorsten
Volume: 4
Issue: Suppl 1
Year: 2012
25 years of CIC – achievements and future goals

Author(s): Gasteiger Johann
Volume: 4
Issue: Suppl 1
Year: 2012
Computational chemistry in pharmaceutical research – where do we stand after 25 years?

Author(s): Köppen Herbert
Volume: 4
Issue: Suppl 1
Year: 2012
Recent and current developments in handling Markush structures from chemical patents

Author(s): Barnard John M | Downs Geoff M
Volume: 4
Issue: Suppl 1
Year: 2012
ChemProspector and generic structures: advanced mining and searching of chemical content

Author(s): Eigner-Pitto Valentina | Eiblmaier Josef | Kraut Hans | Isenko Larisa | Saller Heinz | Loew Peter
Volume: 4
Issue: Suppl 1
Year: 2012
Semantics vs. statistics in chemical markup

Author(s): Batchelor Colin
Volume: 4
Issue: Suppl 1
Year: 2012
Solvent-screening and co-crystal screening for drug development with COSMO-RS

Author(s): Klamt A
Volume: 4
Issue: Suppl 1
Year: 2012
Understanding nanostructure formation from first principles

Author(s): Rauls Eva
Volume: 4
Issue: Suppl 1
Year: 2012
Text-based similarity searching for hit- and lead-candidate identification

Author(s): Hähnke Volker
Volume: 4
Issue: Suppl 1
Year: 2012
Design of dual ligands using excessive pharmacophore query alignment

Author(s): Moser Daniel | Wisniewska Joanna | Hahn Steffen | la Buscató Estel | Klingler Franca-Maria | Achenbach Janosch | Hofmann Bettina | Steinhilber Dieter | Proschak Ewgenij
Volume: 4
Issue: Suppl 1
Year: 2012
Integrating logic-based machine learning and virtual screening to discover new drugs

Author(s): Reynolds Christopher R | Sternberg Michael JE
Volume: 4
Issue: Suppl 1
Year: 2012
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future

Author(s): Banck Michael
Volume: 4
Issue: Suppl 1
Year: 2012
ParaDockS – an open source framework for molecular docking

Author(s): Pippel Martin | Scharfe Michael | Meier Renè | Sippl Wolfgang
Volume: 4
Issue: Suppl 1
Year: 2012
What's new in KNIME?

Author(s): Meinl Thorsten
Volume: 4
Issue: Suppl 1
Year: 2012
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories

Author(s): Brehm Martin | Kirchner Barbara
Volume: 4
Issue: Suppl 1
Year: 2012
GCC2011 – 25 years of computational chemistry meetings

Author(s): Oellien Frank | Fechner Uli | Engel Thomas
Volume: 4
Issue: Suppl 1
Year: 2012
Searching for tunnels of proteins – comparison of approaches and available software tools

Author(s): Jaiswal Deepti | Vařeková Radka | Ionescu Crina-Maria | Sehnal David | Koča Jaroslav
Volume: 4
Issue: Suppl 1
Year: 2012
Structured chemical class definitions and automated matching for chemical ontology evolution

Author(s): Duan Lian | Hastings Janna | de Matos Paula | Ennis Marcus | Steinbeck Christoph
Volume: 4
Issue: Suppl 1
Year: 2012
SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs

Author(s): Sehnal David | Vařeková Radka | Huber Heinrich J | Geidl Stanislav | Ionescu Crina-Maria | Wimmerová Michaela | Koča Jaroslav
Volume: 4
Issue: Suppl 1
Year: 2012
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening

Author(s): Murgueitio Manuela S | Santos-Sierra Sandra | Wolber Gerhard
Volume: 4
Issue: Suppl 1
Year: 2012
Fragment-based identification of multi-target ligands by self-organizing map alignment

Author(s): Achenbach Janosch | Klingler Franca-Maria | Hahn Steffen | Steinbrink Svenja | Schroeder Mirjam | Loehr Frank | Doetsch Volker | Steinhilber Dieter | Proschak Ewgenij
Volume: 4
Issue: Suppl 1
Year: 2012
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

Author(s): Hujo Waldemar | Grimme Stefan
Volume: 4
Issue: Suppl 1
Year: 2012
In silico pKa prediction

Author(s): Körner Robert | Sushko Iurii | Novotarskyi Sergii | Tetko Igor V
Volume: 4
Issue: Suppl 1
Year: 2012
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling

Author(s): Zdrazil Barbara | Jurik Andreas | Reicherstorfer Regina | Stockner Thomas | Sitte Harald H | Ecker Gerhard F
Volume: 4
Issue: Suppl 1
Year: 2012
A computational model for predicting the transport of compounds by ABCC2

Author(s): Pinto Marta | Ecker Gerhard F
Volume: 4
Issue: Suppl 1
Year: 2012
From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2

Author(s): Kuhn Stefan | Schlörer Nils E | Kolshorn Heinz | Stoll Raphael
Volume: 4
Issue: Suppl 1
Year: 2012
How often do follow-on activities occur - trends seen in a patent database for GPCRs

Author(s): Tyrchan Christian | Muresan Sorel
Volume: 4
Issue: Suppl 1
Year: 2012
Open access: changing the way chemistry is published

Author(s): Kuras Jan | Fallon Bailey
Volume: 4
Issue: Suppl 1
Year: 2012
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions

Author(s): Dimova Dilyana | Bajorath Jürgen
Volume: 4
Issue: Suppl 1
Year: 2012
The GMX-Plugin for the CELLmicrocosmos MembraneEditor

Author(s): Rubert Sebastian | Gamroth Christian | Heissmann André J | Lukat Gunther | Rotzoll Ralf | Schäfer Alexander | Krüger Jens | Sommer Björn
Volume: 4
Issue: Suppl 1
Year: 2012
Development of target focused library against drug target of P. falciparum using SVM and Molecular docking

Author(s): Subramaniam Sangeetha | Mehrotra Monica | Gupta Dinesh
Volume: 4
Issue: Suppl 1
Year: 2012
Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine

Author(s): Nnamani Petra O | Nwodo Ngozi J | Giacinto Scoles
Volume: 4
Issue: Suppl 1
Year: 2012
Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism

Author(s): Mahmood Uzma | ul-Haq Zaheer
Volume: 4
Issue: Suppl 1
Year: 2012
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships

Author(s): Wollenhaupt Sabrina | Baumann Knut
Volume: 4
Issue: Suppl 1
Year: 2012
MyChemise: a 2D drawing software that uses morphing for visualisation purposes

Author(s): Wilhelm Jörg-Hubertus
Volume: 4
Issue: Suppl 1
Year: 2012
Postprocessing of molecular docking poses using binding free energy calculations

Author(s): Wichapong Kanin | Sippl Wolfgang
Volume: 4
Issue: Suppl 1
Year: 2012
Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies

Author(s): Vorberg Susann | Koch Ina | Buning Christian
Volume: 4
Issue: Suppl 1
Year: 2012
Probabilistic classifier: generated using randomised sub-sampling of the feature space

Author(s): Tyzack Jonathan D | Mussa Hamse Y | Glen Robert C
Volume: 4
Issue: Suppl 1
Year: 2012
Targeting protein-protein interactions using methods of cheminformatics

Author(s): Cherkasov Art
Volume: 4
Issue: Suppl 1
Year: 2012
Guiding protein-ligand docking with different experimental NMR-data

Author(s): ten Brink Tim | Onila Ionut | Mazur Adam | Korb Oliver | Möller Heiko M | Griesinger Christian | Carlomagno Teresa | Exner Thomas E
Volume: 4
Issue: Suppl 1
Year: 2012
Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

Author(s): Stueckenschneider Kai | Zielesny Achim | Schembecker Gerhard
Volume: 4
Issue: Suppl 1
Year: 2012
QSPR designer – employ your own descriptors in the automated QSAR modeling process

Author(s): Skřehota Ondřej | Vařeková Radka | Geidl Stanislav | Kudera Michal | Sehnal David | Ionescu Crina-Maria | Žídek Jan | Koča Jaroslav
Volume: 4
Issue: Suppl 1
Year: 2012
Systematic search for pairwise dependencies of torsion angles

Author(s): Schärfer Christin | Schulz-Gasch Tanja | Rarey Matthias
Volume: 4
Issue: Suppl 1
Year: 2012
Development of target-biased scoring functions for protein-ligand docking

Author(s): Scharfe Michael | Pippel Martin | Sippl Wolfgang
Volume: 4
Issue: Suppl 1
Year: 2012
The assessment of computationally derived protein ensembles in protein-ligand docking

Author(s): Sander Barbara | Korb Oliver | Cole Jason | Essex Jonathan W
Volume: 4
Issue: Suppl 1
Year: 2012
Modeling of molecular atomization energies using machine learning

Author(s): Rupp Matthias | Tkatchenko Alexandre | Müller Klaus-Robert | von Lilienfeld O
Volume: 4
Issue: Suppl 1
Year: 2012
Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment

Author(s): Roessler Florian D | Korb Oliver | Bender Andreas | Maentele Werner | Bond Peter J
Volume: 4
Issue: Suppl 1
Year: 2012
SAR Analyzer: a tool for interactive SAR data visualization and navigation

Author(s): Peltason Lisa | Stoffler Daniel
Volume: 4
Issue: Suppl 1
Year: 2012
DecoyFinder, a tool for finding decoy molecules

Author(s): Adrià Cereto | Garcia-Vallvé S | Pujadas G
Volume: 4
Issue: Suppl 1
Year: 2012
Computational studies of flaviviruses: approaching to novel fusion inhibitors

Author(s): Osolodkin Dmitry I | Kozlovskaya Liubov I | Karganova Galina G | Dueva Evgenia V | Palyulin Vladimir A | Zefirov Nikolay S | Pentkovski Vladimir M
Volume: 4
Issue: Suppl 1
Year: 2012
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors

Author(s): Nisius Britta | Sha Fan | Gohlke Holger
Volume: 4
Issue: Suppl 1
Year: 2012
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

Author(s): Moha Richard | Gossen Verena
Volume: 4
Issue: Suppl 1
Year: 2012
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis

Author(s): López-Vallejo Fabian | Waddell Jacob | Yongye Austin B | Houghten Richard A | Medina-Franco José L
Volume: 4
Issue: Suppl 1
Year: 2012
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1

Author(s): Yoo Jakyung | Medina-Franco José L
Volume: 4
Issue: Suppl 1
Year: 2012
Activity-difference maps and consensus similarity measure characterize structure-activity relationships

Author(s): Medina-Franco José L | Yongye Austin B | Pérez-Villanueva Jaime | Houghten Richard A | Martínez-Mayorga Karina
Volume: 4
Issue: Suppl 1
Year: 2012
CLOUD – CeMM library of unique drugs

Author(s): Markt Patrick | Dürnberger Gerhard | Colinge Jacques | Kubicek Stefan
Volume: 4
Issue: Suppl 1
Year: 2012
From eScience to iScience “I want Answers not Links” – new ways to search the Internet

Author(s): Kos AJ | Steinen D
Volume: 4
Issue: Suppl 1
Year: 2012
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment

Author(s): Birkenheuer Georg | Blunk Dirk | Breuers Sebastian | Brinkmann André | dos Santos Vieira Ines | Fels Gregor | Gesing Sandra | Grunzke Richard | Herres-Pawlis Sonja | Kohlbacher Oliver | Krüger Jens | Lang Ulrich | Packschies Lars | Müller-Pfefferkorn Ralph | Schäfer Patrick | Steinke Thomas | Warzecha Klaus-Dieter | Wewior Martin
Volume: 4
Issue: Suppl 1
Year: 2012
CavKAHYBRID – between hard spheres and Gaussians

Author(s): Koelling Florian | Baumann Knut
Volume: 4
Issue: Suppl 1
Year: 2012
Virtual screening and in silico design of novel inhibitors of bacterial lectins

Author(s): Alán Jan | Kulhánek Petr | Koča Jaroslav
Volume: 4
Issue: Suppl 1
Year: 2012
Large scale chemical patent mining with UIMA and UNICORE

Author(s): Klenner Alexander | Bergmann Sandra | Zimmermann Marc | Romberg Mathilde
Volume: 4
Issue: Suppl 1
Year: 2012
COSMOsim3D for drug-similarity, alignment, and molecular field analysis

Author(s): Klamt Andreas | Wichmann Karin | Thormann Michael
Volume: 4
Issue: Suppl 1
Year: 2012
http://Mcule.com: a public web service for drug discovery

Author(s): Kiss Robert | Sandor Mark | Szalai Ferenc A
Volume: 4
Issue: Suppl 1
Year: 2012
Asymmetric transfer hydrogenation of imines and ketones using chiral Ru(II)Cl(η6-p-cymene)[(S,S)-N-TsDPEN] catalyst: a computational study

Author(s): Kačer Petr | Václavík Jiří | Přech Jan | Kuzma Marek
Volume: 4
Issue: Suppl 1
Year: 2012
Mechanistic DFT studies – helicate-type complexes with different alcylic spacers

Author(s): Gossen Verena | Raabe Gerhard | Albrecht Markus
Volume: 4
Issue: Suppl 1
Year: 2012
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media

Author(s): Goll Sascha K | Himmel Daniel | Leito Ivo | Krossing Ingo
Volume: 4
Issue: Suppl 1
Year: 2012
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening

Author(s): Fulle Simone | Armstrong Stuart M | Finn Paul W | Morris Garrett M
Volume: 4
Issue: Suppl 1
Year: 2012
Structure and thermodynamics of nonaqueous solvation by integral equation theory

Author(s): Frach Roland | Heil Jochen | Kast Stefan M
Volume: 4
Issue: Suppl 1
Year: 2012
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

Author(s): Abdelaziz Ahmed | Sushko Iurii | Teetz Wolfram | Körner Robert | Novotarskyi Sergii | Tetko Igor V
Volume: 4
Issue: Suppl 1
Year: 2012
How the methodology of 3D structure preparation influences the quality of QSPR models?

Author(s): Geidl Stanislav | Beránek Roman | Vařeková Radka | Bouchal Tomáš | Brumovský Miroslav | Kudera Michal | Skřehota Ondřej | Koča Jaroslav
Volume: 4
Issue: Suppl 1
Year: 2012
Grand challenges for cheminformatics

Author(s): Wild David J
Volume: 1
Issue: 1
Year: 2009
Application of 3D Zernike descriptors to shape-based ligand similarity searching

Author(s): Venkatraman Vishwesh | Chakravarthy Padmasini | Kihara Daisuke
Volume: 1
Issue: 1
Year: 2009
Software platform virtualization in chemistry research and university teaching

Author(s): Kind Tobias | Leamy Tim | Leary Julie A | Fiehn Oliver
Volume: 1
Issue: 1
Year: 2009
OrChem - An open source chemistry search engine for Oracle®

Author(s): Rijnbeek Mark | Steinbeck Christoph
Volume: 1
Issue: 1
Year: 2009
Shape: automatic conformation prediction of carbohydrates using a genetic algorithm

Author(s): Rosen Jimmy | Miguet Laurence | Pérez Serge
Volume: 1
Issue: 1
Year: 2009
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Author(s): Bikadi Zsolt | Hazai Eszter
Volume: 1
Issue: 1
Year: 2009
Optimal assignment methods for ligand-based virtual screening

Author(s): Jahn Andreas | Hinselmann Georg | Fechner Nikolas | Zell Andreas
Volume: 1
Issue: 1
Year: 2009
Fast automated placement of polar hydrogen atoms in protein-ligand complexes

Author(s): Lippert Tobias | Rarey Matthias
Volume: 1
Issue: 1
Year: 2009
Small Molecule Subgraph Detector (SMSD) toolkit

Author(s): Rahman Syed | Bashton Matthew | Holliday Gemma L | Schrader Rainer | Thornton Janet M
Volume: 1
Issue: 1
Year: 2009
DPRESS: Localizing estimates of predictive uncertainty

Author(s): Clark Robert D
Volume: 1
Issue: 1
Year: 2009
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds

Author(s): Southan Christopher | Várkonyi Péter | Muresan Sorel
Volume: 1
Issue: 1
Year: 2009
Organization of GC/MS and LC/MS metabolomics data into chemical libraries

Author(s): DeHaven Corey D | Evans Anne M | Dai Hongping | Lawton Kay A
Volume: 2
Issue: 1
Year: 2010
Basic primitives for molecular diagram sketching

Author(s): Clark Alex M
Volume: 2
Issue: 1
Year: 2010
Collaborative development of predictive toxicology applications

Author(s): Hardy Barry | Douglas Nicki | Helma Christoph | Rautenberg Micha | Jeliazkova Nina | Jeliazkov Vedrin | Nikolova Ivelina | Benigni Romualdo | Tcheremenskaia Olga | Kramer Stefan | Girschick Tobias | Buchwald Fabian | Wicker Joerg | Karwath Andreas | Gütlein Martin | Maunz Andreas | Sarimveis Haralambos | Melagraki Georgia | Afantitis Antreas | Sopasakis Pantelis | Gallagher David | Poroikov Vladimir | Filimonov Dmitry | Zakharov Alexey | Lagunin Alexey | Gloriozova Tatyana | Novikov Sergey | Skvortsova Natalia | Druzhilovsky Dmitry | Chawla Sunil | Ghosh Indira | Ray Surajit | Patel Hitesh | Escher Sylvia
Volume: 2
Issue: 1
Year: 2010
WENDI: A tool for finding non-obvious relationships between compounds and biological properties, genes, diseases and scholarly publications

Author(s): Zhu Qian | Lajiness Michael S | Ding Ying | Wild David J
Volume: 2
Issue: 1
Year: 2010
Towards interoperable and reproducible QSAR analyses: Exchange of datasets

Author(s): Spjuth Ola | Willighagen Egon L | Guha Rajarshi | Eklund Martin | Wikberg Jarl ES
Volume: 2
Issue: 1
Year: 2010
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

Author(s): Hettne Kristina M | Williams Antony J | van Mulligen Erik M | Kleinjans Jos | Tkachenko Valery | Kors Jan A
Volume: 2
Issue: 1
Year: 2010
Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining

Author(s): Hettne Kristina M | Williams Antony J | van Mulligen Erik M | Kleinjans Jos | Tkachenko Valery | Kors Jan A
Volume: 2
Issue: 1
Year: 2010
Estimation of the applicability domain of kernel-based machine learning models for virtual screening

Author(s): Fechner Nikolas | Jahn Andreas | Hinselmann Georg | Zell Andreas
Volume: 2
Issue: 1
Year: 2010
Molecular structure input on the web

Author(s): Ertl Peter
Volume: 2
Issue: 1
Year: 2010
Predicting cytotoxicity from heterogeneous data sources with Bayesian learning

Author(s): Langdon Sarah R | Mulgrew Joanna | Paolini Gaia V | van Hoorn Willem P
Volume: 2
Issue: 1
Year: 2010
MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters

Author(s): Abreu Rui MV | Froufe Hugo JC | Queiroz Maria | Ferreira Isabel CFR
Volume: 2
Issue: 1
Year: 2010
The Spectral Game: leveraging Open Data and crowdsourcing for education

Author(s): Bradley Jean-Claude | Lancashire Robert J | Lang Andrew SID | Williams Antony J
Volume: 1
Issue: 1
Year: 2009
Large scale study of multiple-molecule queries

Author(s): Nasr Ramzi J | Swamidass S Joshua | Baldi Pierre F
Volume: 1
Issue: 1
Year: 2009
Combining docking with pharmacophore filtering for improved virtual screening

Author(s): Peach Megan L | Nicklaus Marc C
Volume: 1
Issue: 1
Year: 2009
Evaluation of a Bayesian inference network for ligand-based virtual screening

Author(s): Chen Beining | Mueller Christoph | Willett Peter
Volume: 1
Issue: 1
Year: 2009
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

Author(s): Wong William WL | Burkowski Forbes J
Volume: 1
Issue: 1
Year: 2009
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

Author(s): Elyashberg Mikhail | Blinov Kirill | Molodtsov Sergey | Smurnyy Yegor | Williams Antony J | Churanova Tatiana
Volume: 1
Issue: 1
Year: 2009
Chemistry publication – making the revolution

Author(s): Bachrach Steven M
Volume: 1
Issue: 1
Year: 2009
Interpretable correlation descriptors for quantitativestructure-activity relationships

Author(s): Spowage Benson M | Bruce Craig L | Hirst Jonathan D
Volume: 1
Issue: 1
Year: 2009
Virtual screening of bioassay data

Author(s): Schierz Amanda C
Volume: 1
Issue: 1
Year: 2009
The PubChem chemical structure sketcher

Author(s): Ihlenfeldt Wolf D | Bolton Evan E | Bryant Stephen H
Volume: 1
Issue: 1
Year: 2009
PubChem3D: Conformer generation

Author(s): Bolton Evan E | Kim Sunghwan | Bryant Stephen H
Volume: 3
Issue: 1
Year: 2011
Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain

Author(s): Hussain Abrar | Shaw Peter E | Hirst Jonathan D
Volume: 3
Issue: 1
Year: 2011
Semantic science and its communication - a personal view

Author(s): Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
Open Bibliography for Science, Technology, and Medicine

Author(s): Jones Richard | MacGillivray Mark | Murray-Rust Peter | Pitman Jim | Sefton Peter | O'Steen Ben | Waites William
Volume: 3
Issue: 1
Year: 2011
The past, present and future of Scientific discourse

Author(s): Rzepa Henry S
Volume: 3
Issue: 1
Year: 2011
Ami - The chemist's amanuensis

Author(s): Brooks Brian J | Thorn Adam L | Smith Matthew | Matthews Peter | Chen Shaoming | O'Steen Ben | Adams Sam E | Townsend Joe A | Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
CML: Evolution and design

Author(s): Murray-Rust Peter | Rzepa Henry S
Volume: 3
Issue: 1
Year: 2011
The semantics of Chemical Markup Language (CML): dictionaries and conventions

Author(s): Murray-Rust Peter | Townsend Joe A | Adams Sam E | Phadungsukanan Weerapong | Thomas Jens
Volume: 3
Issue: 1
Year: 2011
The semantic architecture of the World-Wide Molecular Matrix (WWMM)

Author(s): Murray-Rust Peter | Adams Sam E | Downing Jim | Townsend Joe A | Zhang Yong
Volume: 3
Issue: 1
Year: 2011
OSCAR4: a flexible architecture for chemical text-mining

Author(s): Jessop David M | Adams Sam E | Willighagen Egon L | Hawizy Lezan | Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
Mining chemical information from open patents

Author(s): Jessop David M | Adams Sam E | Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

Author(s): Hinselmann Georg | Rosenbaum Lars | Jahn Andreas | Fechner Nikolas | Zell Andreas
Volume: 3
Issue: 1
Year: 2011
CMLLite: a design philosophy for CML

Author(s): Townsend Joe A | Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

Author(s): Adams Sam | de Castro Pablo | Echenique Pablo | Estrada Jorge | Hanwell Marcus D | Murray-Rust Peter | Sherwood Paul | Thomas Jens | Townsend Joe
Volume: 3
Issue: 1
Year: 2011
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

Author(s): O'Boyle Noel M | Guha Rajarshi | Willighagen Egon L | Adams Samuel E | Alvarsson Jonathan | Bradley Jean-Claude | Filippov Igor V | Hanson Robert M | Hanwell Marcus D | Hutchison Geoffrey R | James Craig A | Jeliazkova Nina | Lang Andrew SID | Langner Karol M | Lonie David C | Lowe Daniel M | Pansanel Jérôme | Pavlov Dmitry | Spjuth Ola | Steinbeck Christoph | Tenderholt Adam L | Theisen Kevin J | Murray-Rust Peter
Volume: 3
Issue: 1
Year: 2011
Openness as infrastructure

Author(s): Wilbanks John
Volume: 3
Issue: 1
Year: 2011
Three stories about the conduct of science: Past, future, and present

Author(s): Neylon Cameron
Volume: 3
Issue: 1
Year: 2011
Adventures in public data

Author(s): Zaharevitz Dan W
Volume: 3
Issue: 1
Year: 2011
Open Babel: An open chemical toolbox

Author(s): O'Boyle Noel M | Banck Michael | James Craig A | Morley Chris | Vandermeersch Tim | Hutchison Geoffrey R
Volume: 3
Issue: 1
Year: 2011
PubChem3D: a new resource for scientists

Author(s): Bolton Evan E | Chen Jie | Kim Sunghwan | Han Lianyi | He Siqian | Shi Wenyao | Simonyan Vahan | Sun Yan | Thiessen Paul A | Wang Jiyao | Yu Bo | Zhang Jian | Bryant Stephen H
Volume: 3
Issue: 1
Year: 2011
Statistical filtering for NMR based structure generation

Author(s): Junker Jochen
Volume: 3
Issue: 1
Year: 2011
Structural diversity of biologically interesting datasets: a scaffold analysis approach

Author(s): Khanna Varun | Ranganathan Shoba
Volume: 3
Issue: 1
Year: 2011
Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method

Author(s): Mazanetz Michael P | Ichihara Osamu | Law Richard J | Whittaker Mark
Volume: 3
Issue: 1
Year: 2011
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

Author(s): Holliday John D | Kanoulas Evangelos | Malim Nurul | Willett Peter
Volume: 3
Issue: 1
Year: 2011
AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment

Author(s): Stålring Jonna C | Carlsson Lars A | Almeida Pedro | Boyer Scott
Volume: 3
Issue: 1
Year: 2011
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