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
- 3115
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Substrate Sequences Tell Similar Stories as Binding Cavities: CommentaryFuchs, Julian E. / Liedl, Klaus R. et al. | 2013
- 3117
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Unconventional Plasticity of HIV‑1 Reverse Transcriptase: How Inhibitors Could Open a Connection “Gate” between Allosteric and Catalytic SitesBellucci, Luca / Angeli, Lucilla / Tafi, Andrea et al. | 2013
- 3123
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Computational Modeling of an Epidermal Growth Factor Receptor Single-Mutation Resistance to Cetuximab in Colorectal Cancer TreatmentBuch, Ignasi / Ferruz, Noelia / De Fabritiis, Gianni et al. | 2013
- 3127
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Small-Molecule 3D Structure Prediction Using Open Crystallography DataSadowski, Peter / Baldi, Pierre et al. | 2013
- 3131
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Prediction of Individual Compounds Forming Activity Cliffs Using Emerging Chemical PatternsNamasivayam, Vigneshwaran / Iyer, Preeti / Bajorath, Jürgen et al. | 2013
- 3140
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Classifier Ensemble Based on Feature Selection and Diversity Measures for Predicting the Affinity of A2B Adenosine Receptor AntagonistsBonet, Isis / Franco-Montero, Pedro / Rivero, Virginia et al. | 2013
- 3156
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CSBB-ConeExclusion, Adapting Structure Based Solution Virtual Screening to Libraries on Solid SupportShave, Steven / Auer, Manfred et al. | 2013
- 3163
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An Integrated Virtual Screening Approach for VEGFR‑2 InhibitorsZhang, Yanmin / Yang, Shangyan / Jiao, Yu et al. | 2013
- 3178
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Targeting Histidine Side Chains in Molecular Design through Nitrogen–Halogen BondsLange, Andreas / Zimmermann, Markus O. / Wilcken, Rainer et al. | 2013
- 3190
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Ranking COMMPS Chemical Substances by an Improved POT/RLE ApproachDíaz, Irene / Combarro, Elías / Marinaro, Pasquale et al. | 2013
- 3202
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Molecular Modeling of the 3D Structure of 5‑HT1AR: Discovery of Novel 5‑HT1AR Agonists via Dynamic Pharmacophore-Based Virtual ScreeningXu, Lili / Zhou, Shanglin / Yu, Kunqian et al. | 2013
- 3212
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Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) SubtypesKombo, David C. / Bencherif, Merouane et al. | 2013
- 3223
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Ligand- and Structure-Based Virtual Screening for Clathrodin-Derived Human Voltage-Gated Sodium Channel ModulatorsTomašić, Tihomir / Hartzoulakis, Basil / Zidar, Nace et al. | 2013
- 3233
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New Strategy for Receptor-Based Pharmacophore Query Construction: A Case Study for 5‑HT7 Receptor LigandsKurczab, Rafał / Bojarski, Andrzej J. et al. | 2013
- 3244
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Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure–Activity Relationship and Machine Learning MethodsZang, Qingda / Rotroff, Daniel M. / Judson, Richard S. et al. | 2013
- 3262
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Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor StrengthsEl Kerdawy, Ahmed / Tautermann, Christofer S. / Clark, Timothy et al. | 2013
- 3273
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Insights on the Facet Specific Adsorption of Amino Acids and Peptides toward PlatinumRamakrishnan, Sathish Kumar / Martin, Marta / Cloitre, Thierry et al. | 2013
- 3280
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Engineering Antimicrobial Peptides with Improved Antimicrobial and Hemolytic ActivitiesZhao, Jun / Zhao, Chao / Liang, Guizhao et al. | 2013
- 3297
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Impact of Resistance Mutations on Inhibitor Binding to HIV‑1 IntegraseChen, Qi / Buolamwini, John K. / Smith, Jeremy C. et al. | 2013
- 3308
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Molecular Dynamic Investigations of the Mutational Effects on Structural Characteristics and Tunnel Geometry in CYP17A1Cui, Ying-Lu / Zheng, Qing-Chuan / Zhang, Ji-Long et al. | 2013
- 3318
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Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS)Gaspar, Héléna A. / Marcou, Gilles / Horvath, Dragos et al. | 2013
- 3326
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Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV‑1 NNRTIsFrączek, Tomasz / Siwek, Agata / Paneth, Piotr et al. | 2013
- 3343
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Structural and Energetic Analyses of SNPs in Drug Targets and Implications for Drug TherapySun, Hui-Yong / Ji, Feng-Qin / Fu, Liang-Yu et al. | 2013
- 3352
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DR-Predictor: Incorporating Flexible Docking with Specialized Electronic Reactivity and Machine Learning Techniques to Predict CYP-Mediated Sites of MetabolismHuang, Tao-wei / Zaretzki, Jed / Bergeron, Charles et al. | 2013
- 3367
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Doing a Good Turn: The Use of Quaternions for Rotation in Molecular DockingSkone, Gwyn / Cameron, Stephen / Voiculescu, Irina et al. | 2013
- 3373
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XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural NetworksZaretzki, Jed / Matlock, Matthew / Swamidass, S. Joshua et al. | 2013
- 3384
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Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) ApproachRaman, E. Prabhu / Yu, Wenbo / Lakkaraju, Sirish K. et al. | 2013
- 3399
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Predicting Drug–Target Interactions Using Probabilistic Matrix FactorizationCobanoglu, Murat Can / Liu, Chang / Hu, Feizhuo et al. | 2013
- 3410
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Deriving Static Atomic Multipoles from the Electrostatic PotentialKramer, Christian / Bereau, Tristan / Spinn, Alexander et al. | 2013
- 3418
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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 9. Extensible Thermodynamic Constraints for Pure Compounds and New Model DevelopmentsDiky, Vladimir / Chirico, Robert D. / Muzny, Chris D. et al. | 2013