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
- 1017
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Similarity Boosted Quantitative Structure–Activity RelationshipA Systematic Study of Enhancing Structural Descriptors by Molecular SimilarityGirschick, Tobias / Almeida, Pedro R. / Kramer, Stefan et al. | 2013
- 1026
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Consensus Methods for Combining Multiple Clusterings of Chemical StructuresSaeed, Faisal / Salim, Naomie / Abdo, Ammar et al. | 2013
- 1035
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Reaction Schemes Visualized in Network Form: The Syntheses of Strychnine as an ExampleProudfoot, John R. et al. | 2013
- 1043
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Highly SpecIfic and Sensitive Pharmacophore Model for Identifying CXCR4 Antagonists. Comparison with Docking and Shape-Matching Virtual Screening PerformanceKaraboga, Arnaud S. / Planesas, Jesús M. / Petronin, Florent et al. | 2013
- 1057
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Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query StructuresBergner, Andreas / Parel, Serge P. et al. | 2013
- 1067
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Compound Pathway Model To Capture SAR Progression: Comparison of Activity Cliff-Dependent and -Independent PathwaysStumpfe, Dagmar / Dimova, Dilyana / Heikamp, Kathrin et al. | 2013
- 1073
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Development of the Knowledge-Based and Empirical Combined Scoring Algorithm (KECSA) To Score Protein–Ligand InteractionsZheng, Zheng / Merz, Kenneth M. et al. | 2013
- 1084
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Fighting Obesity with a Sugar-Based Library: Discovery of Novel MCH-1R Antagonists by a New Computational–VAST Approach for Exploration of GPCR Binding SitesHeifetz, Alexander / Barker, Oliver / Verquin, Geraldine et al. | 2013
- 1100
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Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK InhibitorsLangdon, Sarah R. / Westwood, Isaac M. / van Montfort, Rob L. M. et al. | 2013
- 1113
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Determination of Toxicant Mode of Action by Augmented Top Priority Fragment ClassCasalegno, Mosé / Sello, Guido et al. | 2013
- 1127
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Conformational Determinants of the Activity of Antiproliferative Factor GlycopeptideMallajosyula, Sairam S. / Adams, Kristie M. / Barchi, Joseph J. et al. | 2013
- 1138
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Identification of a New Binding Site in E. coli FabH using Molecular Dynamics Simulations: Validation by Computational Alanine Mutagenesis and Docking StudiesRamamoorthy, Divya / Turos, Edward / Guida, Wayne C. et al. | 2013
- 1157
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Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella SamplingCui, Wei / Cheng, Yuan-Hua / Geng, Ling-Ling et al. | 2013
- 1168
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Molecular Dynamics Simulations of the Adenosine A2a Receptor: Structural Stability, Sampling, and ConvergenceNg, Hui Wen / Laughton, Charles A. / Doughty, Stephen W. et al. | 2013
- 1179
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Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and RankingHu, Bingjie / Lill, Markus A. et al. | 2013
- 1191
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Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force FieldsDahlgren, Markus K. / Schyman, Patric / Tirado-Rives, Julian et al. | 2013
- 1200
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Identification of Compounds with Potential Antibacterial Activity against Mycobacterium through Structure-Based Drug ScreeningKinjo, Tomohiro / Koseki, Yuji / Kobayashi, Maiko et al. | 2013
- 1213
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Characterizing Binding of Small Molecules. II. Evaluating the Potency of Small Molecules to Combat Resistance Based on Docking StructuresDing, Bo / Li, Nan / Wang, Wei et al. | 2013
- 1223
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ChemCalc: A Building Block for Tomorrow’s Chemical InfrastructurePatiny, Luc / Borel, Alain et al. | 2013
- 1229
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Molecular Dynamics Simulation by GROMACS Using GUI Plugin for PyMOLMakarewicz, Tomasz / Kaźmierkiewicz, Rajmund et al. | 2013
- 1235
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TRAPP: A Tool for Analysis of Transient Binding Pockets in ProteinsKokh, Daria B. / Richter, Stefan / Henrich, Stefan et al. | 2013