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Journal of Cheminformatics

ISSN: 1758--2946
Publisher: BioMed Central


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Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

Author(s): Tian Sheng | Li Youyong | Wang Junmei | Xu Xiaojie | Xu Lei | Wang Xiaohong | Chen Lei | Hou Tingjun
Volume: 5
Issue: 1
Year: 2013
Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

Author(s): Oprisiu Ioana | Novotarskyi Sergii | Tetko Igor V
Volume: 5
Issue: 1
Year: 2013
Chemical datuments as scientific enablers

Author(s): Rzepa Henry S
Volume: 5
Issue: 1
Year: 2013
PubChem3D: conformer ensemble accuracy

Author(s): Kim Sunghwan | Bolton Evan E | Bryant Stephen H
Volume: 5
Issue: 1
Year: 2013
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Author(s): Choi Hwanho | Kang Hongsuk | Park Hwangseo
Volume: 5
Issue: 1
Year: 2013
What's new in KNIME?

Author(s): Meinl Thorsten
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
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
CLOUD – CeMM library of unique drugs

Author(s): Markt Patrick | Dürnberger Gerhard | Colinge Jacques | Kubicek Stefan
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
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
Systematic search for pairwise dependencies of torsion angles

Author(s): Schärfer Christin | Schulz-Gasch Tanja | Rarey Matthias
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
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
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
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
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
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
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
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
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
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
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
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
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
Semantics vs. statistics in chemical markup

Author(s): Batchelor Colin
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
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
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future

Author(s): Banck Michael
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
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
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
A computational method to facilitate structure-activity relationship transfer

Author(s): Wassermann Anne | Bajorath Jürgen
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
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
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
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
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
DecoyFinder, a tool for finding decoy molecules

Author(s): Adrià Cereto | Garcia-Vallvé S | Pujadas G
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
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
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
Postprocessing of molecular docking poses using binding free energy calculations

Author(s): Wichapong Kanin | Sippl Wolfgang
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
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RPA Switzerland

Robotic process automation

    

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