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Chemistry Central Journal

ISSN: 1752--153X
Publisher: BioMed Central


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New public QSAR model for carcinogenicity PDF available

Author(s): Fjodorova Natalja | Vračko Marjan | Novič Marjana | Roncaglioni Alessandra | Benfenati Emilio
Volume: 4
Issue: Suppl 1
Year: 2010
An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts PDF available

Author(s): Ferrari Thomas | Gini Giuseppina
Volume: 4
Issue: Suppl 1
Year: 2010
Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish PDF available

Author(s): Lombardo Anna | Roncaglioni Alessandra | Boriani Elena | Milan Chiara | Benfenati Emilio
Volume: 4
Issue: Suppl 1
Year: 2010
New and improved features of the docking software PLANTS PDF available

Author(s): Exner TE | Korb O | ten Brink T
Volume: 3
Issue: Suppl 1
Year: 2009
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes PDF available

Author(s): Schroeter T | Rupp M | Hansen K | Müller K-R | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
Ligand protonation states and stereoisomers in virtual screening PDF available

Author(s): ten Brink T | Exner TE
Volume: 3
Issue: Suppl 1
Year: 2009
Two-step hierarchical assignments on molecular graphs PDF available

Author(s): Jahn A | Fechner N | Hinselmann G | Zell A
Volume: 3
Issue: Suppl 1
Year: 2009
Visualisation and exploitation of the chemical space covered by patents PDF available

Author(s): Tyrchan C | Muresan S
Volume: 3
Issue: Suppl 1
Year: 2009
An extension of the pharmacophore kernel using radial atomtype fingerprints PDF available

Author(s): Hinselmann G | Eckert M | Holder T | Jahn A | Fechner N | Zell A
Volume: 3
Issue: Suppl 1
Year: 2009
Assessing the selectivity of serine proteases inhibitors using structural similarity PDF available

Author(s): Fechner N | Jahn A | Hinselmann G | Zell A
Volume: 3
Issue: Suppl 1
Year: 2009
Unlocking stereochemical diversity PDF available

Author(s): Durant JL | Leland BA | Grier DL | Nourse JG
Volume: 3
Issue: Suppl 1
Year: 2009
A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme PDF available

Author(s): Zaretzki J | Bergeron C | Bennett K | Breneman C
Volume: 3
Issue: Suppl 1
Year: 2009
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds PDF available

Author(s): Mannhold M | Poda GI | Ostermann C | Tetko IV
Volume: 3
Issue: Suppl 1
Year: 2009
A new approach to kernel based data analysis algorithms PDF available

Author(s): Mussa HY | Glen RC
Volume: 3
Issue: Suppl 1
Year: 2009
Explorative Data Analysis: from machine learning to discovery support systems PDF available

Author(s): Berthold MR
Volume: 3
Issue: Suppl 1
Year: 2009
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement PDF available

Author(s): Proschak E | Sander K | Zettl H | Tanrikulu Y | Schneider P | Rau O | Stark H | Schubert-Zsilavecz M | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
New open drug activity data at EBI PDF available

Author(s): Steinbeck C | Al-Lazikani B | Hermjakob H | Overington J | Thornton J
Volume: 3
Issue: Suppl 1
Year: 2009
Investigation on the reaction mechanism of ribonuclease enzymes PDF available

Author(s): Elsässer B | Valiev M | Weare J | Fels G
Volume: 3
Issue: Suppl 1
Year: 2009
Probing dynamic water molecules with rigid-ligand complexes PDF available

Author(s): Cappel D | Sotriffer CA
Volume: 3
Issue: Suppl 1
Year: 2009
Systematic computational SAR analysis PDF available

Author(s): Bajorath J
Volume: 3
Issue: Suppl 1
Year: 2009
Fast and accurate method for flexible ligand superposition and shapebased screening PDF available

Author(s): Sastry M | Duan J | Sherman W | Dixon S
Volume: 3
Issue: Suppl 1
Year: 2009
Open access: does it address our problems? PDF available

Author(s): Bachrach SM
Volume: 3
Issue: Suppl 1
Year: 2009
The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations PDF available

Author(s): Maaß A | Müller TJ | Nikitina L | Hülsmann M
Volume: 3
Issue: Suppl 1
Year: 2009
Computational nanoscience PDF available

Author(s): Herges R
Volume: 3
Issue: Suppl 1
Year: 2009
Classification and characterization of materials – from archaeometry to comets PDF available

Author(s): Varmuza K
Volume: 3
Issue: Suppl 1
Year: 2009
DrugscoreMaps visualizing similarities in protein-ligand interactions PDF available

Author(s): Koch O | Neudert G | Klebe G
Volume: 3
Issue: Suppl 1
Year: 2009
Theoretical structural metabolomics PDF available

Author(s): Apostolakis J | Tietze S | Körner R | Marialke J | Berger S
Volume: 3
Issue: Suppl 1
Year: 2009
Quantification and visualization of structure-activity-relationships at multiple levels of detail PDF available

Author(s): Peltason L | Wawer M | Bajorath J
Volume: 3
Issue: Suppl 1
Year: 2009
Modeling of inclusion complexes of amylose and synthetical polymers PDF available

Author(s): Tusch M | Fels G
Volume: 3
Issue: Suppl 1
Year: 2009
Molecular modeling studies of lipase-catalyzed β-lactam polymerization PDF available

Author(s): Baum I | Haller LA | Schwab LW | Loos K | Fels G
Volume: 3
Issue: Suppl 1
Year: 2009
Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore PDF available

Author(s): Erlenkamp G | Heinke R | Meier R | Sippl W
Volume: 3
Issue: Suppl 1
Year: 2009
Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction PDF available

Author(s): Wichapong K | Pianwanit S | Kokpol S | Sippl W
Volume: 3
Issue: Suppl 1
Year: 2009
From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales PDF available

Author(s): Schäfer LV | Boggio-Pasqua M | Groenhof G | Grubmüller H | Marrink SJ | Robb MA
Volume: 3
Issue: Suppl 1
Year: 2009
Multi-scale modelling of macromolecular conformational changes PDF available

Author(s): Ahmed A | Koller A | Gohlke H
Volume: 3
Issue: Suppl 1
Year: 2009
Protein structure calculation with a max-min ant system PDF available

Author(s): Gimmler J | Gronwald W | Möller H | Exner TE
Volume: 3
Issue: Suppl 1
Year: 2009
How do proteins associate? A lesson from SH3 domain PDF available

Author(s): Ahmad M | Helms V
Volume: 3
Issue: Suppl 1
Year: 2009
Dynamic pharmacophores of the 5-HT1B receptor PDF available

Author(s): Glen RC | Bell J
Volume: 3
Issue: Suppl 1
Year: 2009
Crystal structures of moderately complex organic molecules are predictable PDF available

Author(s): Streek J | Neumann MA
Volume: 3
Issue: Suppl 1
Year: 2009
Incorporating molecular flexibility into three-dimensional structural kernels PDF available

Author(s): Jahn A
Volume: 3
Issue: Suppl 1
Year: 2009
Predicting interactions between small molecules and RNA PDF available

Author(s): Tietze S | Apostolakis J
Volume: 3
Issue: Suppl 1
Year: 2009
Similarity-based virtual screening using bayesian inference network PDF available

Author(s): Abdo A | Salim N
Volume: 3
Issue: Suppl 1
Year: 2009
Personalised information spaces for chemical digital libraries PDF available

Author(s): Koepler O | Balke W-T | Köhncke B | Tönnies S
Volume: 3
Issue: Suppl 1
Year: 2009
Chemical complexity mapping in QSAR models PDF available

Author(s): Thalheim T | Ebert R-U | Kühne R | Schüürmann G
Volume: 3
Issue: Suppl 1
Year: 2009
Implication of heteroatom tautomer in QSAR models PDF available

Author(s): Thalheim T | Vollmer A | Ebert R-U | Kühne R | Schüürmann G
Volume: 3
Issue: Suppl 1
Year: 2009
Molecular descriptors based on entropy and the full topological neighborhood of all atoms PDF available

Author(s): Varmuza K | Dehmer M | Borgert S
Volume: 3
Issue: Suppl 1
Year: 2009
Comparison of some linear regression methods – available in R – for a QSPR problem PDF available

Author(s): Varmuza K | Filzmoser P
Volume: 3
Issue: Suppl 1
Year: 2009
A virtual file system for the PubChem chemical structure and bioassay database PDF available

Author(s): Ihlenfeldt Wolf-D
Volume: 2
Issue: Suppl 1
Year: 2008
Comparing Natural Product (NP) and non-NP datasets at an atomic scale PDF available

Author(s): Heintz Tobias | Brandt Wolfgang | Weber Lutz | Wessjohann LA
Volume: 2
Issue: Suppl 1
Year: 2008
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs PDF available

Author(s): Arnby Catrin Hasselgren | Carlsson L | Gavaghan C | Boyer S
Volume: 2
Issue: Suppl 1
Year: 2008
In silico prediction of aqueous solubility – classification models PDF available

Author(s): Kramer C | Beck B | Clark T
Volume: 2
Issue: Suppl 1
Year: 2008
Workflow-based identification of bioisosteric replacements for molecular scaffolds PDF available

Author(s): Höhfeld Kerstin | Teckentrup Andreas | Clark Timothy
Volume: 2
Issue: Suppl 1
Year: 2008
Secbase - secondary structure elements and ligand binding PDF available

Author(s): Koch O | Cole J | Klebe G
Volume: 2
Issue: Suppl 1
Year: 2008
Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning PDF available

Author(s): Zerara Mohamed | Kretschmer R | Exner Thomas | Brickmann J
Volume: 2
Issue: Suppl 1
Year: 2008
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors PDF available

Author(s): Fechner NH | Hinselmann G | Schmiedl C | Zell Andreas
Volume: 2
Issue: Suppl 1
Year: 2008
Computer-aided predictions of potential antineoplastic agents PDF available

Author(s): Zakharov Alexey | Lagunin A | Filimonov D | Poroikov V
Volume: 2
Issue: Suppl 1
Year: 2008
QSAR modelling of acute toxicity in the fathead minnow PDF available

Author(s): Zakharov Alexey | Lagunin A | Filimonov D | Poroikov V
Volume: 2
Issue: Suppl 1
Year: 2008
The use of quantum chemistry in the prediction of ADME-Tox properties PDF available

Author(s): Van Damme S | Bultinck P
Volume: 2
Issue: Suppl 1
Year: 2008
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models PDF available

Author(s): Richter Daniel | Kuhn H | Engels C
Volume: 2
Issue: Suppl 1
Year: 2008
A computational protocol to fragment-based drug design at PDB scale PDF available

Author(s): Moriaud F | Henry T | Adcock SA | Vorotynsev AM | Martin L | Doppelt O | De Brevern AG | Delfaud F
Volume: 2
Issue: Suppl 1
Year: 2008
Side effect profile prediction - early addressing of big pharma's worst nightmare PDF available

Author(s): Scheiber J | Jenkins JL | Bender A | Whitebread S | Hamon J | Urban L | Azzaoui K | Glick M | Davies JW
Volume: 2
Issue: Suppl 1
Year: 2008
Natural product-likeness score and its applications in the drug discovery process PDF available

Author(s): Ertl Peter | Roggo S | Schuffenhauer A
Volume: 2
Issue: Suppl 1
Year: 2008
Development of new in silico methods to identify ligands for orphan GPCR PDF available

Author(s): Weill Nathanael | Rognan Didier
Volume: 2
Issue: Suppl 1
Year: 2008
DrugScoreFP: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields PDF available

Author(s): Pfeffer Patrick | Neudert Gerd | Klebe Gerhard
Volume: 2
Issue: Suppl 1
Year: 2008
Protein structure-based drug design: applications, limitations and future developments PDF available

Author(s): Hillisch Alexander
Volume: 2
Issue: Suppl 1
Year: 2008
Molecular field topology analysis and structure generation PDF available

Author(s): Palyulin VA | Radchenko EV | Melnikov AA | Zefirov NS
Volume: 2
Issue: Suppl 1
Year: 2008
Multi-objective de novo drug design using evolutionary graphs PDF available

Author(s): Nicolaou Christos | Pattichis CS
Volume: 2
Issue: Suppl 1
Year: 2008
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation PDF available

Author(s): Meier Rene | Brandt Frank | Pisabarro Teresa | Baldauf Carsten | Sippl Wolfgang
Volume: 2
Issue: Suppl 1
Year: 2008
Global QSAR models of skin sensitisers for regulatory purposes PDF available

Author(s): Chaudhry Qasim | Piclin Nadège | Cotterill Jane | Pintore Marco | Price Nick | Chrétien Jacques | Roncaglioni Alessandra
Volume: 4
Issue: Suppl 1
Year: 2010
CAESAR models for developmental toxicity PDF available

Author(s): Cassano Antonio | Manganaro Alberto | Martin Todd | Young Douglas | Piclin Nadège | Pintore Marco | Bigoni Davide | Benfenati Emilio
Volume: 4
Issue: Suppl 1
Year: 2010
The CAESAR project for in silico models for the REACH legislation PDF available

Author(s): Benfenati Emilio
Volume: 4
Issue: Suppl 1
Year: 2010
Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing PDF available

Author(s): Bhutoria S | Ghoshal N
Volume: 3
Issue: Suppl 1
Year: 2009
A theoretical investigation of microhydration of cationic amino acids PDF available

Author(s): Michaux C | Wouters J | Jacquemin D | Perpète EA
Volume: 3
Issue: Suppl 1
Year: 2009
Complexity effects in fingerprint similarity searching PDF available

Author(s): Wang Y | Geppert H | Bajorath J
Volume: 3
Issue: Suppl 1
Year: 2009
Designing binding pockets on protein surfaces using the A* algorithm PDF available

Author(s): Eyrisch S | Helms V
Volume: 3
Issue: Suppl 1
Year: 2009
Computation of accurate redox potentials for Fe, Mn and Ni model complexes PDF available

Author(s): Galstyan A | Knapp EW
Volume: 3
Issue: Suppl 1
Year: 2009
A distance-based method for evaluating protein-structures PDF available

Author(s): Heym P-P | Brandt W | Wessjohann L
Volume: 3
Issue: Suppl 1
Year: 2009
Carbon-Hydrogen bond activation PDF available

Author(s): Hall M
Volume: 3
Issue: Suppl 1
Year: 2009
Glide XP fragment docking and structurebased pharmacophores PDF available

Author(s): Sherman W | Friesner R
Volume: 3
Issue: Suppl 1
Year: 2009
Crystallographic and theoretical investigation of interactions of water molecule with aryl ring PDF available

Author(s): Zarić SD | Janjić GV | Ostojić BD
Volume: 3
Issue: Suppl 1
Year: 2009
Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project PDF available

Author(s): Kuhn T | Zielesny A | Steinbeck C
Volume: 3
Issue: Suppl 1
Year: 2009
Chemoinformatics of ionic liquids and solids PDF available

Author(s): Drefahl A
Volume: 3
Issue: Suppl 1
Year: 2009
Reliability analysis of functional CNT PDF available

Author(s): Shivhare S | Joshi S | Ahmed S
Volume: 3
Issue: Suppl 1
Year: 2009
Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials PDF available

Author(s): Kawska A | Duchstein P | Hochrein O | Zahn D
Volume: 3
Issue: Suppl 1
Year: 2009
MolWind – mapping molecule spaces to geospatial worlds PDF available

Author(s): Herhaus C | Karch O | Bremm S | Rippmann F
Volume: 3
Issue: Suppl 1
Year: 2009
A benchmark data set for in silico prediction of ames mutagenicity PDF available

Author(s): Hansen K | Mika S | Schroeter T | Sutter A | Ter Laak A | Steger-Hartmann T | Heinrich N | Müller K-R
Volume: 3
Issue: Suppl 1
Year: 2009
Data integration and knowledge transfer: application to the tissue: air partition coefficients PDF available

Author(s): Gaudin C | Marcou G | Vayer P | Tetko I | Baskin I | Varnek A
Volume: 3
Issue: Suppl 1
Year: 2009
Assessment of complex SARs using Formal Concept Analysis of fragment combinations PDF available

Author(s): Lounkine E | Auer J | Bajorath J
Volume: 3
Issue: Suppl 1
Year: 2009
EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm PDF available

Author(s): Smith KM | Masek BB | Clark RD | Mansley T | Abrahamian E | Nagy S
Volume: 3
Issue: Suppl 1
Year: 2009
Sublinear ligand-based virtual screening using bitmap indices PDF available

Author(s): Schärfer C | Schlosser J | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2009
Optimization and centralization of working processes in computational chemistry PDF available

Author(s): Haase S | Entzian A | Bögel H
Volume: 3
Issue: Suppl 1
Year: 2009
Additive inductive learning in QSAR/QSPR studies and molecular modeling PDF available

Author(s): Baskin II | Zhokhova NI | Palyulin VA | Zefirov NS
Volume: 3
Issue: Suppl 1
Year: 2009
From screening to searching: an index-driven approach to structure-based lead identification PDF available

Author(s): Schlosser J | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2009
Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors PDF available

Author(s): Palyulin VA | Radchenko EV | Baskin II | Makhaeva GF | Zefirov NS
Volume: 3
Issue: Suppl 1
Year: 2009
Knowledge-driven multi-objective de novo drug design PDF available

Author(s): Nicolaou CA | Kannas C | Pattichis CS
Volume: 3
Issue: Suppl 1
Year: 2009
XFb – a combined approach for 2D ring drawing PDF available

Author(s): Stierand K | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2009
Analyzing molecular landscapes using random walks and information theory PDF available

Author(s): Emmerich M | Li BVY | Bender A | Faddiev E | Kruisselbrink J | Deutz AH | Horst E | IJzerman A | Bäck Th
Volume: 3
Issue: Suppl 1
Year: 2009
Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds PDF available

Author(s): Axerio-Cilies P | Castañeda IP | Mirza A | Reynisson J
Volume: 3
Issue: Suppl 1
Year: 2009
Distance-dependent: characterizing virtual screening datasets PDF available

Author(s): Anthes C | Rohrer SG | Baumann K
Volume: 3
Issue: Suppl 1
Year: 2009
Incorporating QSPR in the enumeration of fragment space PDF available

Author(s): Pärn J | Rarey M
Volume: 3
Issue: Suppl 1
Year: 2009
Web-based computational chemistry PDF available

Author(s): Entzian A | Haase S | Bögel H
Volume: 3
Issue: Suppl 1
Year: 2009
Tools for prediction of xenobiotics interaction with human cytochrome P450 PDF available

Author(s): Dmitriev A | Filimonov D | Lagunin A | Poroikov V
Volume: 3
Issue: Suppl 1
Year: 2009
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields PDF available

Author(s): Dreher J | Baumann K
Volume: 3
Issue: Suppl 1
Year: 2009
Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis PDF available

Author(s): Schulz R | Reszka P | Bednarski PJ
Volume: 3
Issue: Suppl 1
Year: 2009
Modelling of complex multicellular systems: tumour-immune cells competition PDF available

Author(s): Torrens F | Castellano G
Volume: 3
Issue: Suppl 1
Year: 2009
Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor PDF available

Author(s): Werner T | Geppert T | Tanrikulu Y | Proschak E | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
Optimization of in silico generated ligand geometries within a binding pocket using drugscore potentials PDF available

Author(s): Spitzmüller A | Klebe G
Volume: 3
Issue: Suppl 1
Year: 2009
CELLmicrocosmos 2.1: a software approach for the modelling of three-dimensional PDB membranes PDF available

Author(s): Sommer B | Dingersen T | Schneider S
Volume: 3
Issue: Suppl 1
Year: 2009
Online chemical modeling environment PDF available

Author(s): Novotarskyi S | Sushko I | Tetko I
Volume: 3
Issue: Suppl 1
Year: 2009
An online-system for the evaluation of hazardous substances PDF available

Author(s): Schmidt C | Vill V
Volume: 3
Issue: Suppl 1
Year: 2009
A detailed aanalysis of diphosphate binding sites in proteins PDF available

Author(s): Schulze D | Brandt W | Wessjohann LA
Volume: 3
Issue: Suppl 1
Year: 2009
Frequent substructure mining of GPCR ligands PDF available

Author(s): Horst E | Bender A | IJzerman AP
Volume: 3
Issue: Suppl 1
Year: 2009
Virtual chemical reactions for drug design PDF available

Author(s): Reisen F | Hartenfeller M | Proschak E | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
PhAST: pharmacophore alignment search tool PDF available

Author(s): Hähnke V | Hofmann B | Proschak E | Steinhilber D | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
PocketGraph: graph representation of binding site volumes PDF available

Author(s): Weisel M | Kriegl J | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
Identification of Plk1 type II inhibitors by structure-based virtual screening PDF available

Author(s): Keppner S | Proschak E | Schneider G | Spänkuch B
Volume: 3
Issue: Suppl 1
Year: 2009
Validation of predicitve modelling techniques in drug design – influence of test set composition PDF available

Author(s): Matz M | Rohrer S | Baumann K
Volume: 3
Issue: Suppl 1
Year: 2009
Fuzzy virtual ligands for virtual screening PDF available

Author(s): Löwer M | Tanrikulu Y | Weisel M | Schneider G
Volume: 3
Issue: Suppl 1
Year: 2009
Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT PDF available

Author(s): Shivhare S | Shukla A
Volume: 3
Issue: Suppl 1
Year: 2009
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed PDF available

Author(s): Thormann M | Klamt A | Wichmann K | Wittekindt C | Almstetter M
Volume: 2
Issue: Suppl 1
Year: 2008
Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis PDF available

Author(s): Tetko Igor | Tropsha Alexander | Zhu H | Papa E | Gramatica P | Öberg T | Fourches D | Varnek A
Volume: 2
Issue: Suppl 1
Year: 2008
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods PDF available

Author(s): Tetko Igor | Jaroszewicz I | Platts J | Kuduk-Jaworska J
Volume: 2
Issue: Suppl 1
Year: 2008
The influence of protonation in protein-ligand docking PDF available

Author(s): Brink ten | Exner TE
Volume: 2
Issue: Suppl 1
Year: 2008
Tautomerism in structure-based 3D pharmacophore modeling PDF available

Author(s): Seidel Thomas | Wolber G | Langer T
Volume: 2
Issue: Suppl 1
Year: 2008
Molecular similarity for machine learning in drug development PDF available

Author(s): Rupp M | Proschak E | Schneider G
Volume: 2
Issue: Suppl 1
Year: 2008
Exploring benchmark dataset bias in ligand based virtual screening PDF available

Author(s): Baumann Knut | Rohrer SG
Volume: 2
Issue: Suppl 1
Year: 2008
An overview of large chemical structure databases PDF available

Author(s): Heller Stephen
Volume: 2
Issue: Suppl 1
Year: 2008
Modeling of nanomaterials: recent applications and new tools development PDF available

Author(s): Goldbeck-Wood G
Volume: 2
Issue: Suppl 1
Year: 2008
Is learning drugs the same as learning non-drugs? PDF available

Author(s): Brown Robert | Rogers D
Volume: 2
Issue: Suppl 1
Year: 2008
Beyond descriptor vectors: QSAR modelling using structural similarity PDF available

Author(s): Zell Andreas | Hinselmann G | Fechner NH | Jahn A
Volume: 2
Issue: Suppl 1
Year: 2008
Black Swans and white tablets PDF available

Author(s): Oprea Tudor | Hopkins Andrew
Volume: 2
Issue: Suppl 1
Year: 2008
Breaking the language barrier: chemical nomenclature around the globe PDF available

Author(s): Sayle R
Volume: 2
Issue: Suppl 1
Year: 2008
Using chemical structure in open-source chemical text mining PDF available

Author(s): Corbett PT | Murray-Rust P
Volume: 2
Issue: Suppl 1
Year: 2008
Foundations of molecular similarity analysis PDF available

Author(s): Bajorath Jürgen
Volume: 2
Issue: Suppl 1
Year: 2008
On some aspects of validation of predictive QSAR models PDF available

Author(s): Roy K | Roy PP | Leonard JT
Volume: 2
Issue: Suppl 1
Year: 2008
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands PDF available

Author(s): Korb Oliver | Stützle T | Exner TE
Volume: 2
Issue: Suppl 1
Year: 2008
Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring PDF available

Author(s): Wolber Gerhard
Volume: 2
Issue: Suppl 1
Year: 2008
BIOS: Similarity-based design of natural product derived compound collections PDF available

Author(s): Wetzel S | Renner S | Nören-Müller A | Schuffenhauer A | Ertl P | Waldmann Herbert
Volume: 2
Issue: Suppl 1
Year: 2008
Latest developments and applications of double-hybrid density functionals PDF available

Author(s): Schwabe Tobias | Neese Frank | Grimme Stefan
Volume: 2
Issue: Suppl 1
Year: 2008
THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis PDF available

Author(s): Schwab Christof | Bienfait B | Gasteiger J
Volume: 2
Issue: Suppl 1
Year: 2008
A new method in docking for rotatable OH bonds of amino acids in active sites PDF available

Author(s): Rumpl Angela | Claußen Holger | Detering Carsten
Volume: 2
Issue: Suppl 1
Year: 2008
Information theory based scoring function for predicting protein-ligand binding affinity PDF available

Author(s): Kulharia Mahesh
Volume: 2
Issue: Suppl 1
Year: 2008
Free chemical structure search in MDL SDFiles using the open source Personal Chemistry Client (PCC) PDF available

Author(s): Himmler Hans-Jürgen | Kos Alexander
Volume: 2
Issue: Suppl 1
Year: 2008
Further adventures in shape space PDF available

Author(s): Hawkins Paul | Skillman AG | Nicholls A
Volume: 2
Issue: Suppl 1
Year: 2008
Parsers for SMILES and SMARTS PDF available

Author(s): Dalke Andrew
Volume: 2
Issue: Suppl 1
Year: 2008
SOMA2 – open source framework for molecular modelling workflows PDF available

Author(s): Kinnunen Tapani | Nyrönen TH | Lehtovuori P
Volume: 2
Issue: Suppl 1
Year: 2008
On the generation of intrinsic electric dipole fields as the basis for the understanding of the morphogenesis of fluoroapatite-gelatine nano-composites PDF available

Author(s): Paparcone Raffaella | Riemann N | Zerara M | Brickman J | Zahn D | Simon P | Kniep R
Volume: 2
Issue: Suppl 1
Year: 2008
Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application PDF available

Author(s): Koch Rainer | Schiek Manuela | Al-Shamery Katharina | Lützen Arne | Balzer Frank | Rubahn Horst-Günther
Volume: 2
Issue: Suppl 1
Year: 2008
Application of molecular modelling in heterogeneous catalysis research PDF available

Author(s): Kacer P | Kuzma M | Karhanek D | Svrcek J | Cerveny L
Volume: 2
Issue: Suppl 1
Year: 2008
Adrenoceptors: ligand-activated molecular dynamics PDF available

Author(s): Matijssen B | Watson G | Rozas I
Volume: 2
Issue: Suppl 1
Year: 2008
Fast access to total energies PDF available

Author(s): Klein R | Brandt Wolfgang
Volume: 2
Issue: Suppl 1
Year: 2008
How transient pockets open on the surface of the MDM2 protein PDF available

Author(s): Eyrisch Susanne | Helms V
Volume: 2
Issue: Suppl 1
Year: 2008
Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model PDF available

Author(s): Engels Christoph | Kuhn H | Richter D
Volume: 2
Issue: Suppl 1
Year: 2008
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1 PDF available

Author(s): Cheeseright T | Mackey M | Rose S | Vinter A
Volume: 2
Issue: Suppl 1
Year: 2008
A theoretical investigation on the geometries of glucagon-like peptide-1 and its interactions with dipeptidyl peptidase DPP-IV PDF available

Author(s): Brickmann Jürgen | Riemann RN | Immel S | Wallrapp C
Volume: 2
Issue: Suppl 1
Year: 2008
Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method PDF available

Author(s): Belinskaya Daria | Shestakova Natalia | André Juffer
Volume: 2
Issue: Suppl 1
Year: 2008
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints PDF available

Author(s): Horvath D
Volume: 2
Issue: Suppl 1
Year: 2008
Foreign language examples in chemical nomenclature PDF available

Author(s): Sayle Roger
Volume: 2
Issue: Suppl 1
Year: 2008
Automating QSAR expertise PDF available

Author(s): Leahy DE | Krstajic D
Volume: 2
Issue: Suppl 1
Year: 2008
Simple isatin derivatives as free radical scavengers: Synthesis, biological evaluation and structure-activity relationship

Author(s): Chen Gang | Wang Ye | Hao Xiaojiang | Mu Shuzhen | Sun Qianyun
Volume: 5
Issue: 1
Year: 2011
Cyclic Tetrapyrrolic Photosensitisers from the leaves of Phaeanthus ophthalmicus

Author(s): Tan Pei | Ong Cheng | Danial Asma | Yusof Hirzun | Neoh Bee | Lee Hong
Volume: 5
Issue: 1
Year: 2011
Amorphous calcium phosphate and its application in dentistry

Author(s): Zhao Jie | Liu Yu | Sun Wei-bin | Zhang Hai
Volume: 5
Issue: 1
Year: 2011
Utility of certain nucleophilic aromatic substitution reactions for the assay of pregabalin in capsules

Author(s): Walash Mohamed | Belal Fathallah | El-Enany Nahed | El-Maghrabey Mahmoud
Volume: 5
Issue: 1
Year: 2011
Photoproduction of iodine with nanoparticulate semiconductors and insulators

Author(s): Karunakaran Chockalingam | Anilkumar Premkumar | Gomathisankar Paramasivan
Volume: 5
Issue: 1
Year: 2011
Residual-QSAR. Implications for genotoxic carcinogenesis

Author(s): Putz Mihai
Volume: 5
Issue: 1
Year: 2011
Chemical analysis of Greek pollen - Antioxidant, antimicrobial and proteasome activation properties

Author(s): Graikou Konstantia | Kapeta Suzanne | Aligiannis Nektarios | Sotiroudis George | Chondrogianni Niki | Gonos Efstathios | Chinou Ioanna
Volume: 5
Issue: 1
Year: 2011
A validated stability-indicating HPLC method for determination of varenicline in its bulk and tablets

Author(s): Kadi Adnan | Mohamed Mostafa | Kassem Mohamed | Darwish Ibrahim
Volume: 5
Issue: 1
Year: 2011
Antioxidant activity relationship of phenolic compounds in Hypericum perforatum L.

Author(s): Orčić Dejan | Mimica-Dukić Neda | Francišković Marina | Petrović Slobodan | Jovin Emilija
Volume: 5
Issue: 1
Year: 2011
Biotransformation of myrcene by Pseudomonas aeruginosa

Author(s): Esmaeili Akbar | Hashemi Elham
Volume: 5
Issue: 1
Year: 2011
Analytical methods applied to diverse types of Brazilian propolis

Author(s): Sawaya Alexandra | Barbosa da Silva Cunha Ildenize | Marcucci Maria
Volume: 5
Issue: 1
Year: 2011
Inorganic base-catalyzed formation of antivirally active N-substituted benzamides from α-amido sulfones and N-nucleophile

Author(s): Jin Yi | Song Baoan | Hu Deyu | Li Xiangyang | Bhadury Pinaki | Wang Zhenchao | Yang Song
Volume: 5
Issue: 1
Year: 2011
On the curvature in logarithmic plots of rate coefficients for chemical reactions

Author(s): Canepa Carlo
Volume: 5
Issue: 1
Year: 2011
Development of a novel DDS for site-specific PEGylated proteins

Author(s): Yoshioka Yasuo | Tsunoda Shin-ichi | Tsutsumi Yasuo
Volume: 5
Issue: 1
Year: 2011
The ligational behavior of an isatinic quinolyl hydrazone towards copper(II)- ions

Author(s): Seleem Hussein | El-Inany Gaber | El-Shetary Bashir | Mousa Marwa | Hanafy Fatin
Volume: 5
Issue: 1
Year: 2011
Synthesis and crystal structure of 1,4,10,13-tetraoxa-7,16-diazoniumcyclo-octadecane bis(4-chloro-2-methyl-phenoxyacetate)

Author(s): Adamovich Sergey | Mirskova Anna | Mirskov Rudolf | Schilde Uwe
Volume: 5
Issue: 1
Year: 2011
Quantifying uncertainty in the measurement of arsenic in suspended particulate matter by Atomic Absorption Spectrometry with hydride generator

Author(s): Singh Nahar | Ojha VN | Kayal Nijhuma | Ahuja Tarushee | Gupta Prabhat
Volume: 5
Issue: 1
Year: 2011
A kinetic study of mercury(II) transport through a membrane assisted by new transport reagent

Author(s): Karakus Mehmet | Alpoguz Hamza | Kaya Ahmet | Acar Nurcan | Görgülü Ahmet | Arslan Mustafa
Volume: 5
Issue: 1
Year: 2011
Transition metal complexes of an isatinic quinolyl hydrazone

Author(s): Seleem Hussein
Volume: 5
Issue: 1
Year: 2011
Nanostructured AgBr loaded TiO2: An efficient sunlight active photocatalyst for degradation of Reactive Red 120

Author(s): Velmurugan Rengasamy | Sreedhar Bojja | Swaminathan Meenakshisundaram
Volume: 5
Issue: 1
Year: 2011
Synthesis and crystal structures of 5'-phenylspiro[indoline-3, 2'-pyrrolidin]-2-one derivatives

Author(s): Sundar Jeyaperumal | Rajesh Stephen | Sivamani Jeyaraman | Perumal Subbu | Natarajan Subramanian
Volume: 5
Issue: 1
Year: 2011
Structure and properties of molybdenum oxide nitrides as model systems for selective oxidation catalysts

Author(s): Kühn Sven | Schmidt-Zhang Peter | Hahn Alexander | Huber Manoup | Lerch Martin | Ressler Thorsten
Volume: 5
Issue: 1
Year: 2011
Determination of the biologically active flavour substances thujone and camphor in foods and medicines containing sage (Salvia officinalis L.)

Author(s): Walch Stephan | Kuballa Thomas | Stühlinger Wolf | Lachenmeier Dirk
Volume: 5
Issue: 1
Year: 2011
Correlation between Fischer-Tropsch catalytic activity and composition of catalysts

Author(s): Ali Sardar | Mohd Zabidi Noor | Subbarao Duvvuri
Volume: 5
Issue: 1
Year: 2011
Impact of fermentation, drying, roasting and Dutch processing on flavan-3-ol stereochemistry in cacao beans and cocoa ingredients

Author(s): Hurst W Jeffrey | Krake Susann | Bergmeier Stephen | Payne Mark | Miller Kenneth | Stuart David
Volume: 5
Issue: 1
Year: 2011
Heavy metals health risk assessment for population via consumption of vegetables grown in old mining area; a case study: Banat County, Romania

Author(s): Harmanescu Monica | Alda Liana | Bordean Despina | Gogoasa Ioan | Gergen Iosif
Volume: 5
Issue: 1
Year: 2011
Novel microwell-based spectrophotometric assay for determination of atorvastatin calcium in its pharmaceutical formulations

Author(s): Wani Tanveer | Khalil Nasr | Abdel-Rahman Hamdy | Darwish Ibrahim
Volume: 5
Issue: 1
Year: 2011
Detection of stanozolol in environmental waters using liquid chromatography tandem mass spectrometry

Author(s): Deshmukh Nawed | Barker James | Petroczi Andrea | Naughton Declan
Volume: 5
Issue: 1
Year: 2011
The acceptance of in silico models for REACH: Requirements, barriers, and perspectives

Author(s): Benfenati Emilio | Diaza Rodolfo | Cassano Antonio | Pardoe Simon | Gini Giuseppina | Mays Claire | Knauf Ralf | Benighaus Ludger
Volume: 5
Issue: 1
Year: 2011
Spectrophotometric determination of tizanidine and orphenadrine via ion pair complex formation using eosin Y

Author(s): Walash Mohamed | Belal Fathalla | Eid Manal | Mohamed Samah
Volume: 5
Issue: 1
Year: 2011
A novel method for spectrophotometric determination of pregabalin in pure form and in capsules

Author(s): Bali Alka | Gaur Prateek
Volume: 5
Issue: 1
Year: 2011
Synthesis and structural studies of a new class of quaternary ammonium salts, which are derivatives of cage adamanzane type aminal 1, 3, 6, 8-tetraazatricyclo[4.3.1.13,8]undecane (TATU)

Author(s): Rivera Augusto | Sadat-Bernal John | Ríos-Motta Jaime | Dušek Michal | Palatinus Lukáš
Volume: 5
Issue: 1
Year: 2011
New thermodynamic data for CoTiO3, NiTiO3 and CoCO3 based on low-temperature calorimetric measurements

Author(s): Klemme Stephan | Hermes Wilfried | Eul Mathias | Wijbrans Clazina | Rohrbach Arno | Pöttgen Rainer
Volume: 5
Issue: 1
Year: 2011
Cd(II) and Pb(II) complexes of the polyether ionophorous antibiotic salinomycin

Author(s): Ivanova Juliana | Pantcheva Ivayla | Mitewa Mariana | Simova Svetlana | Tanabe Makoto | Osakada Kohtaro
Volume: 5
Issue: 1
Year: 2011
Development of a method for environmentally friendly chemical peptide synthesis in water using water-dispersible amino acid nanoparticles

Author(s): Hojo Keiko | Hara Asaki | Kitai Hiroyuki | Onishi Mare | Ichikawa Hideki | Fukumori Yoshinobu | Kawasaki Koichi
Volume: 5
Issue: 1
Year: 2011
Assessment of an in vitro whole cigarette smoke exposure system: The Borgwaldt RM20S 8-syringe smoking machine

Author(s): Adamson Jason | Azzopardi David | Errington Graham | Dickens Colin | McAughey John | Gaça Marianna
Volume: 5
Issue: 1
Year: 2011
Hydrogen bond networks determine emergent mechanical and thermodynamic properties across a protein family

Author(s): Livesay Dennis | Huynh Dang | Dallakyan Sargis | Jacobs Donald
Volume: 2
Issue: 1
Year: 2008
The speciation of the proteome

Author(s): Jungblut Peter | Holzhütter Hermann | Apweiler Rolf | Schlüter Hartmut
Volume: 2
Issue: 1
Year: 2008
Determination of metal ion content of beverages and estimation of target hazard quotients: a comparative study

Author(s): Hague Theresa | Petroczi Andrea | Andrews Paul | Barker James | Naughton Declan
Volume: 2
Issue: 1
Year: 2008
An assessment of the levels of phthalate esters and metals in the Muledane open dump, Thohoyandou, Limpopo Province, South Africa

Author(s): Adeniyi Adeleke | Dayomi Matthew | Siebe Pitso | Okedeyi Olumuyiwa
Volume: 2
Issue: 1
Year: 2008
Determining the chemical activity of hydrophobic organic compounds in soil using polymer coated vials

Author(s): Reichenberg Fredrik | Smedes Foppe | Jönsson Jan-Åke | Mayer Philipp
Volume: 2
Issue: 1
Year: 2008
The effect of ultrasonic pre-treatment on the catalytic activity of lipases in aqueous and non-aqueous media

Author(s): Shah Shweta | Gupta Munishwar
Volume: 2
Issue: 1
Year: 2008
GC-MS studies of the chemical composition of two inedible mushrooms of the genus Agaricus

Author(s): Petrova Assya | Alipieva Kalina | Kostadinova Emanuela | Antonova Daniela | Lacheva Maria | Gjosheva Melania | Popov Simeon | Bankova Vassya
Volume: 1
Issue: 1
Year: 2007
On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes

Author(s): Steffen Andreas | Apostolakis Joannis
Volume: 1
Issue: 1
Year: 2007
Enhancement of lipase activity in non-aqueous media upon immobilization on multi-walled carbon nanotubes

Author(s): Shah Shweta | Solanki Kusum | Gupta Munishwar
Volume: 1
Issue: 1
Year: 2007
Three novel oligosaccharides synthesized using Thermoanaerobacter brockii kojibiose phosphorylase

Author(s): Takahashi Natsuko | Fukushi Eri | Onodera Shuichi | Benkeblia Noureddine | Nishimoto Tomoyuki | Kawabata Jun | Shiomi Norio
Volume: 1
Issue: 1
Year: 2007
Core charge distribution and self assembly of columnar phases: the case of triphenylenes and azatriphenylenes

Author(s): Orlandi Silvia | Muccioli Luca | Ricci Matteo | Berardi Roberto | Zannoni Claudio
Volume: 1
Issue: 1
Year: 2007
Characterization of Italian honeys (Marche Region) on the basis of their mineral content and some typical quality parameters

Author(s): Conti Marcelo | Stripeikis Jorge | Campanella Luigi | Cucina Domenico | Tudino Mabel
Volume: 1
Issue: 1
Year: 2007
Fast 3D shape screening of large chemical databases through alignment-recycling

Author(s): Fontaine Fabien | Bolton Evan | Borodina Yulia | Bryant Stephen
Volume: 1
Issue: 1
Year: 2007
A multipurpose immobilized biocatalyst with pectinase, xylanase and cellulase activities

Author(s): Dalal Sohel | Sharma Aparna | Gupta Munishwar
Volume: 1
Issue: 1
Year: 2007
Predicting olfactory receptor neuron responses from odorant structure

Author(s): Schmuker Michael | de Bruyne Marien | Hähnel Melanie | Schneider Gisbert
Volume: 1
Issue: 1
Year: 2007
PocketPicker: analysis of ligand binding-sites with shape descriptors

Author(s): Weisel Martin | Proschak Ewgenij | Schneider Gisbert
Volume: 1
Issue: 1
Year: 2007
Microwave assisted solvent free synthesis of 1,3-diphenylpropenones

Author(s): Kakati Dwipen | Sarma Jadab
Volume: 5
Issue: 1
Year: 2011
Screening of conditions controlling spectrophotometric sequential injection analysis

Author(s): Idris Abubakr
Volume: 5
Issue: 1
Year: 2011
Biofunctional activity of tortillas and bars enhanced with nopal. Preliminary assessment of functional effect after intake on the oxidative status in healthy volunteers

Author(s): Guevara-Arauza Juan | Órnelas Paz José | Mendoza Sergio | Guerra Ruth | Paz Maldonado Luz | González Diana
Volume: 5
Issue: 1
Year: 2011
Validated stability-indicating spectrofluorimetric methods for the determination of ebastine in pharmaceutical preparations

Author(s): Ibrahim Fawzia | El-Din Mohie | Eid Manal | Wahba Mary
Volume: 5
Issue: 1
Year: 2011
Cloning and functional characterization of a fructan 1-exohydrolase (1-FEH) in edible burdock (Arctium lappa L.)

Author(s): Ueno Keiji | Ishiguro Yojiro | Yoshida Midori | Onodera Shuichi | Shiomi Norio
Volume: 5
Issue: 1
Year: 2011
Reduction of aldehydes and hydrogen cyanide yields in mainstream cigarette smoke using an amine functionalised ion exchange resin

Author(s): Branton Peter | McAdam Kevin | Winter Dinah | Liu Chuan | Duke Martin | Proctor Christopher
Volume: 5
Issue: 1
Year: 2011
Rapid methods to detect organic mercury and total selenium in biological samples

Author(s): Nam Dong-Ha | Basu Niladri
Volume: 5
Issue: 1
Year: 2011
The ligational behavior of a phenolic quinolyl hydrazone towards copper(II)- ions

Author(s): Seleem Hussein | El-Inany Gaber | El-Shetary Bashir | Mousa Marwa
Volume: 5
Issue: 1
Year: 2011
Cacao seeds are a "Super Fruit": A comparative analysis of various fruit powders and products

Author(s): Crozier Stephen | Preston Amy | Hurst Jeffrey | Payne Mark | Mann Julie | Hainly Larry | Miller Debra
Volume: 5
Issue: 1
Year: 2011
Effect of carboxymethyl cellulose concentration on physical properties of biodegradable cassava starch-based films

Author(s): Tongdeesoontorn Wirongrong | Mauer Lisa | Wongruong Sasitorn | Sriburi Pensiri | Rachtanapun Pornchai
Volume: 5
Issue: 1
Year: 2011
Gaseous emissions during concurrent combustion of biomass and non-recyclable municipal solid waste

Author(s): Laryea-Goldsmith René | Oakey John | Simms Nigel
Volume: 5
Issue: 1
Year: 2011
Characterization of volatile compounds of Daucus crinitus Desf. Headspace Solid Phase Microextraction as alternative technique to Hydrodistillation

Author(s): El Amine Dib Mohammed | Djabou Nassim | Desjobert Jean-Marie | Allali Houcine | Tabti Boufeldja | Muselli Alain | Costa Jean
Volume: 4
Issue: 1
Year: 2010
Free radicals produced by the oxidation of gallic acid: An electron paramagnetic resonance study

Author(s): Eslami Angelique | Pasanphan Wanvimol | Wagner Brett | Buettner Garry
Volume: 4
Issue: 1
Year: 2010
STXMPy: a new software package for automated region of interest selection and statistical analysis of XANES data

Author(s): Haraszti Tamás | Grunze Michael | Anderson Michael
Volume: 4
Issue: 1
Year: 2010
A novel chemiluminescence assay of organophosphorous pesticide quinalphos residue in vegetable with luminol detection

Author(s): Hu Haoyu | Liu Xiaoyu | Jiang Feng | Yao Xin | Cui Xiaocheng
Volume: 4
Issue: 1
Year: 2010
Characterization of recombinant β-fructofuranosidase from Bifidobacterium adolescentis G1

Author(s): Omori Toshima | Ueno Keiji | Muramatsu Kei | Kikuchi Masanori | Onodera Shuichi | Shiomi Norio
Volume: 4
Issue: 1
Year: 2010
Time-dependent integrity during storage of natural surface water samples for the trace analysis of pharmaceutical products, feminizing hormones and pesticides

Author(s): Aboulfadl Khadija | De Potter Cyril | Prévost Michèle | Sauvé Sébastien
Volume: 4
Issue: 1
Year: 2010
An ab initio and AIM investigation into the hydration of 2-thioxanthine

Author(s): Yuan Xiu-Xiang | Wang Yan-Fang | Wang Xin | Chen Wenbo | Fossey John | Wong Ning-Bew
Volume: 4
Issue: 1
Year: 2010
Rapid and mobile determination of alcoholic strength in wine, beer and spirits using a flow-through infrared sensor

Author(s): Lachenmeier Dirk | Godelmann Rolf | Steiner Markus | Ansay Bob | Weigel Jürgen | Krieg Gunther
Volume: 4
Issue: 1
Year: 2010
The development of a knowledge base for basic active structures: an example case of dopamine agonists

Author(s): Okada Takashi | Yamakawa Masumi | Ohmori Norihito | Mori Sachio | Horikawa Hiroshi | Hayashi Taketo | Fujishima Satoshi
Volume: 4
Issue: 1
Year: 2010
Biodistribution of gold nanoparticles in mouse lung following intratracheal instillation

Author(s): Sadauskas Evaldas | Jacobsen Nicklas | Danscher Gorm | Stoltenberg Meredin | Vogel Ulla | Larsen Agnete | Kreyling Wolfgang | Wallin Håkan
Volume: 3
Issue: 1
Year: 2009
Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations

Author(s): Goswami Mithun | Nayak Pabitra | Periasamy N | Madhu PK
Volume: 3
Issue: 1
Year: 2009
Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

Author(s): Kubicki James | Halada Gary | Jha Prashant | Phillips Brian
Volume: 3
Issue: 1
Year: 2009
NMR and molecular modelling studies on the interaction of fluconazole with β-cyclodextrin

Author(s): Upadhyay Santosh | Kumar Gyanendra
Volume: 3
Issue: 1
Year: 2009
An in vitro based investigation of the cytotoxic effect of water extracts of the Chinese herbal remedy LD on cancer cells

Author(s): Willimott Shaun | Barker James | Jones Lucy | Opara Elizabeth
Volume: 3
Issue: 1
Year: 2009
Chemiluminescence determination of surfactant Triton X-100 in environmental water with luminol-hydrogen peroxide system

Author(s): Liu Xiaoyu | Li Aifang | Zhou Baohui | Qiu Chaokun | Ren Hongmin
Volume: 3
Issue: 1
Year: 2009
Structural analysis of three novel trisaccharides isolated from the fermented beverage of plant extracts

Author(s): Okada Hideki | Fukushi Eri | Yamamori Akira | Kawazoe Naoki | Onodera Shuichi | Kawabata Jun | Shiomi Norio
Volume: 3
Issue: 1
Year: 2009
Automated extraction of chemical structure information from digital raster images

Author(s): Park Jungkap | Rosania Gus | Shedden Kerby | Nguyen Mandee | Lyu Naesung | Saitou Kazuhiro
Volume: 3
Issue: 1
Year: 2009
Assembling proteomics data as a prerequisite for the analysis of large scale experiments

Author(s): Schmidt Frank | Schmid Monika | Thiede Bernd | Pleißner Klaus-Peter | Böhme Martina | Jungblut Peter
Volume: 3
Issue: 1
Year: 2009
Heavy metal ions in wines: meta-analysis of target hazard quotients reveal health risks

Author(s): Naughton Declan | Petróczi Andrea
Volume: 2
Issue: 1
Year: 2008
Oxidative stress and immunologic responses following a dietary exposure to PAHs in Mya arenaria

Author(s): Pichaud Nicolas | Pellerin Jocelyne | Fournier Michel | Gauthier-Clerc Sophie | Rioux Pascal | Pelletier Émilien
Volume: 2
Issue: 1
Year: 2008
Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction

Author(s): O'Boyle Noel | Palmer David | Nigsch Florian | Mitchell John
Volume: 2
Issue: 1
Year: 2008
Solvent effect on the spectral properties of Neutral Red

Author(s): Rauf Muhammad | Soliman Ahmed | Khattab Muhammad
Volume: 2
Issue: 1
Year: 2008
DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0

Author(s): Jiang Xiaohui | Kumar Kamal | Hu Xin | Wallqvist Anders | Reifman Jaques
Volume: 2
Issue: 1
Year: 2008
The catalytic role of uranyl in formation of polycatechol complexes

Author(s): Jha Prashant | Halada Gary
Volume: 5
Issue: 1
Year: 2011
Synthesis and characterization of new aromatic esters based on 4,16-pregnadiene-6,20-dione skeleton

Author(s): Li Juan | Li Hongqi | Li Yijing
Volume: 4
Issue: 1
Year: 2010
Hollow mesoporous silica nanoparticles for intracellular delivery of fluorescent dye

Author(s): Guo Huichen | Qian Haisheng | Sun Shiqi | Sun Dehui | Yin Hong | Cai Xuepeng | Liu Zaixin | Wu Jinyan | Jiang Tao | Liu Xiangtao
Volume: 5
Issue: 1
Year: 2011
Electrochemical determination of hydroquinone using hydrophobic ionic liquid-type carbon paste electrodes

Author(s): She Yiyi | Tang Yougen | Liu Hongtao | He Ping
Volume: 4
Issue: 1
Year: 2010
Electrodeposition of quaternary alloys in the presence of magnetic field

Author(s): Ebadi Mehdi | Basirun Wan | Alias Yatimah | Mahmoudian Mohammadreza
Volume: 4
Issue: 1
Year: 2010
Computational molecular characterization of the flavonoid rutin

Author(s): Payán-Gómez Sergio | Flores-Holguín Norma | Pérez-Hernández Antonino | Piñón-Miramontes Manuel | Glossman-Mitnik Daniel
Volume: 4
Issue: 1
Year: 2010
Discovery and SAR exploration of N-aryl-N-(3-aryl-1,2,4-oxadiazol-5-yl)amines as potential therapeutic agents for prostate cancer

Author(s): Krasavin Mikhail | Rufanov Konstantin | Sosnov Andrey | Karapetian Ruben | Godovykh Elena | Soldatkina Olga | Lavrovsky Yan | Gakh Andrei
Volume: 4
Issue: 1
Year: 2010
Antibacterial mono- and sesquiterpene esters of benzoic acids from Iranian propolis

Author(s): Trusheva Boryana | Todorov Ivelin | Ninova Mariana | Najdenski Hristo | Daneshmand Ali | Bankova Vassya
Volume: 4
Issue: 1
Year: 2010
A Cu2+ ion-selective fluoroionophore with dual off/on switches

Author(s): Moriuchi-Kawakami Takayo | Hisada Youji | Shibutani Yasuhiko
Volume: 4
Issue: 1
Year: 2010
Electron ionization mass spectral fragmentation study of sulfation derivatives of polychlorinated biphenyls

Author(s): Li Xueshu | Robertson Larry | Lehmler Hans-Joachim
Volume: 3
Issue: 1
Year: 2009
Cinfony – combining Open Source cheminformatics toolkits behind a common interface

Author(s): O'Boyle Noel | Hutchison Geoffrey
Volume: 2
Issue: 1
Year: 2008
Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Author(s): O'Boyle Noel | Morley Chris | Hutchison Geoffrey
Volume: 2
Issue: 1
Year: 2008
Molecular biology: Self-sustaining chemistry

Author(s): Wrede Paul
Volume: 1
Issue: 1
Year: 2007
The necessary length of carbon nanotubes required to optimize solar cells

Author(s): Vaezzadeh Majid | Saeedi Mohammad | Barghi Tirdad | Sadeghi Mohammad
Volume: 1
Issue: 1
Year: 2007
Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]

Author(s): Coles Simon | Davies David | Hursthouse Michael | Huth Susanne | Kılıç Adem | Light Mark | Odlyha Marianne | Rutherford John | Shaw Robert | Uslu Aylin
Volume: 1
Issue: 1
Year: 2007
Enantioselective transacetylation of (R,S)-β-citronellol by propanol rinsed immobilized Rhizomucor miehei lipase

Author(s): Majumder Abir | Shah Shweta | Gupta Munishwar
Volume: 1
Issue: 1
Year: 2007
Facile solution-phase synthesis of γ-Mn3O4 hierarchical structures

Author(s): Wu Zhengcui | Yu Kuai | Huang Yaobin | Pan Cheng | Xie Yi
Volume: 1
Issue: 1
Year: 2007
Isolation, purification, and full NMR assignments of cyclopamine from Veratrum californicum

Author(s): Oatis John | Brunsfeld Pam | Rushing James | Moeller Peter | Bearden Daniel | Gallien Thomas | Cooper George
Volume: 2
Issue: 1
Year: 2008
Graphite furnace atomic absorption spectrometry as a routine method for the quantification of beryllium in blood and serum

Author(s): Stephan Chadi | Fournier Michel | Brousseau Pauline | Sauvé Sébastien
Volume: 2
Issue: 1
Year: 2008
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