Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 1079
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Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug DesignKacker, Puneet / Masetti, Matteo / Mangold, Martina et al. | 2012
- 1086
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Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical SpaceRabal, Obdulia / Oyarzabal, Julen et al. | 2012
- 1103
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Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual ScreeningHu, Guoping / Kuang, Guanglin / Xiao, Wen et al. | 2012
- 1114
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Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic TemplateTu, Meihua / Rai, Brajesh K. / Mathiowetz, Alan M. et al. | 2012
- 1124
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New Benchmark for Chemical Nomenclature SoftwareCannon, Edward O. et al. | 2012
- 1132
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ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for DrugsCao, Dongyue / Wang, Junmei / Zhou, Rui et al. | 2012
- 1138
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MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular PairsHu, Xiaoying / Hu, Ye / Vogt, Martin et al. | 2012
- 1146
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Freely Available Conformer Generation Methods: How Good Are They?Ebejer, Jean-Paul / Morris, Garrett M. / Deane, Charlotte M. et al. | 2012
- 1159
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Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics ProcessorsPratas, Frederico / Sousa, Leonel / Dieterich, Johannes M. et al. | 2012
- 1167
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Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building BlocksHartenfeller, Markus / Eberle, Martin / Meier, Peter et al. | 2012
- 1179
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Molecular Dynamics Studies of the STAT3 Homodimer:DNA Complex: Relationships between STAT3 Mutations and Protein–DNA RecognitionHusby, Jarmila / Todd, Alan K. / Haider, Shozeb M. et al. | 2012
- 1193
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Electron Density Distribution in Endohedral Complexes of Fullerene C60, Calculated Based on the Gauss LawSadlej-Sosnowska, Nina / Mazurek, Aleksander P. et al. | 2012
- 1199
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Develop and Test a Solvent Accessible Surface Area-Based Model in Conformational Entropy CalculationsWang, Junmei / Hou, Tingjun et al. | 2012
- 1213
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Influence of Protonation on Substrate and Inhibitor Interactions at the Active Site of Human Monoamine Oxidase-AZapata-Torres, Gerald / Fierro, Angelica / Miranda-Rojas, Sebastian et al. | 2012
- 1222
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Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass SpectrometryHall, L. Mark / Hall, Lowell H. / Kertesz, Tzipporah M. et al. | 2012
- 1238
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Assessing Relative Bioactivity of Chemical Substances Using Quantitative Molecular Network Topology AnalysisEdberg, Anna / Soeria-Atmadja, Daniel / Bergman Laurila, Jonas et al. | 2012
- 1250
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In Silico Mutagenesis and Docking Study of Ralstonia solanacearum RSL Lectin: Performance of Docking Software To Predict Saccharide BindingMishra, Sushil Kumar / Adam, Jan / Wimmerová, Michaela et al. | 2012
- 1262
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Potential and Limitations of Ensemble DockingKorb, Oliver / Olsson, Tjelvar S. G. / Bowden, Simon J. et al. | 2012
- 1275
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Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking StudyBarman, Arghya / Prabhakar, Rajeev et al. | 2012
- 1275
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Protonation States of the Catalytic Dyad of beta -Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking StudyBarman, A. / Prabhakar, R. et al. | 2012
- 1288
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Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide DonorsVankayala, Sai Lakshmana / Hargis, Jacqueline C. / Woodcock, H. Lee et al. | 2012
- 1298
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Modeling the Interface between Islet Amyloid Polypeptide and Insulin-Based Aggregation Inhibitors: Correlation to Aggregation Kinetics and Membrane DamageFigueroa, Hector / Peddi, Durgaprasad / Osborne, Joshua M. et al. | 2012
- 1308
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Elements of Nucleotide Specificity in the Trypanosoma brucei Mitochondrial RNA Editing Enzyme RET2Demir, Özlem / Amaro, Rommie E. et al. | 2012
- 1319
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Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic Descriptor: Impact on GOLD Docking PerformanceNurisso, Alessandra / Bravo, Juan / Carrupt, Pierre-Alain et al. | 2012
- 1328
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Building a Three-Dimensional Model of CYP2C9 Inhibition Using the Autocorrelator: An Autonomous Model GeneratorLardy, Matthew A. / LeBrun, Laurie / Bullard, Drew et al. | 2012
- 1337
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Modeling Drug-Induced Anorexia by Molecular TopologyGálvez-Llompart, María / Gálvez, Jorge / García-Domenech, Ramón et al. | 2012
- 1345
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Novel Inhibitor Discovery through Virtual Screening against Multiple Protein Conformations Generated via Ligand-Directed Modeling: A Maternal Embryonic Leucine Zipper Kinase ExampleMahasenan, Kiran V. / Li, Chenglong et al. | 2012
- 1356
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On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based ApproachesHuang, Dane / Gu, Qiong / Ge, Hu, et al. | 2012
- 1367
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Validation of the AmpC β-Lactamase Binding Site and Identification of Inhibitors with Novel ScaffoldsChan, Fung-Yi / Neves, Marco A. C. / Sun, Ning et al. | 2012
- 1367
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Validation of the AmpC beta -Lactamase Binding Site and Identification of Inhibitors with Novel ScaffoldsChan, F.-Y. / Neves, M.A.C. / Sun, N. et al. | 2012
- 1376
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Toward the Identification of a Reliable 3D QSAR Pharmacophore Model for the CCK2 Receptor AntagonismGupta, Amit K. / Varshney, Kanika / Saxena, Anil K. et al. | 2012
- 1391
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Identification of Novel Liver X Receptor Activators by Structure-Based Modelingvon Grafenstein, Susanne / Mihaly-Bison, Judit / Wolber, Gerhard et al. | 2012
- 1401
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Matching Cavities in G Protein-Coupled Receptors to Infer Ligand-Binding SitesMadala, Praveen K. / Fairlie, David P. / Bodén, Mikael et al. | 2012
- 1411
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Improved Machine Learning Models for Predicting Selective CompoundsNing, Xia / Walters, Michael / Karypis, George et al. | 2012