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
- 1253
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Chemical Genomics Approach for GPCR–Ligand Interaction Prediction and Extraction of Ligand Binding DeterminantsShiraishi, Akira / Niijima, Satoshi / Brown, J. B. et al. | 2013
- 1263
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Compound Optimization through Data Set-Dependent Chemical Transformationsde la Vega de León, Antonio / Bajorath, Jürgen et al. | 2013
- 1272
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Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical PatternsNamasivayam, Vigneshwaran / Hu, Ye / Balfer, Jenny et al. | 2013
- 1282
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Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic MetabolismPiechota, Przemyslaw / Cronin, Mark T. D. / Hewitt, Mark et al. | 2013
- 1294
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Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital AnalysisTyzack, Jonathan D. / Williamson, Mark J. / Torella, Rubben et al. | 2013
- 1306
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Improving the Scoring of Protein–Ligand Binding Affinity by Including the Effects of Structural Water and Electronic PolarizationLiu, Jinfeng / He, Xiao / Zhang, John Z. H. et al. | 2013
- 1315
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Effect of Halogen Substitutions on dUMP to Stability of Thymidylate Synthase/dUMP/mTHF Ternary Complex Using Molecular Dynamics SimulationKaiyawet, Nopporn / Rungrotmongkol, Thanyada / Hannongbua, Supot et al. | 2013
- 1324
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Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning AlgorithmsChen, Hongming / Carlsson, Lars / Eriksson, Mats et al. | 2013
- 1337
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Estimation of Ligand Efficacies of Metabotropic Glutamate Receptors from Conformational Forces Obtained from Molecular Dynamics SimulationsLakkaraju, Sirish Kaushik / Xue, Fengtian / Faden, Alan I. et al. | 2013
- 1350
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Structural Basis for the Mutation-Induced Dysfunction of Human CYP2J2: A Computational StudyCong, Shan / Ma, Xiao-Tu / Li, Yi-Xue et al. | 2013
- 1358
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Interactions between Voltage Sensor and Pore Domains in a hERG K+ Channel Model from Molecular Simulations and the Effects of a Voltage Sensor MutationColenso, Charlotte K. / Sessions, Richard B. / Zhang, Yi H. et al. | 2013
- 1371
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Structural Role of Uracil DNA Glycosylase for the Recognition of Uracil in DNA Duplexes. Clues from Atomistic SimulationsFranco, Duvan / Sgrignani, Jacopo / Bussi, Giovanni et al. | 2013
- 1388
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Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design StrategiesGarcía-Sosa, Alfonso T. et al. | 2013
- 1406
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X‑ray Crystallographic Structures as a Source of Ligand Alignment in 3D-QSARUrniaż, Rafał D. / Jóźwiak, Krzysztof et al. | 2013
- 1415
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DOLINA – Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear ReceptorsSmieško, Martin et al. | 2013
- 1424
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Structural Determinants of Drug Partitioning in n‑Hexadecane/Water SystemNatesan, Senthil / Wang, Zhanbin / Lukacova, Viera et al. | 2013
- 1436
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Modeling Phospholipidosis Induction: Reliability and WarningsGoracci, Laura / Ceccarelli, Martina / Bonelli, Daniela et al. | 2013
- 1447
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Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark SetsBauer, Matthias R. / Ibrahim, Tamer M. / Vogel, Simon M. et al. | 2013
- 1463
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Pharmacophore Assessment Through 3-D QSAR: Evaluation of the Predictive Ability on New Derivatives by the Application on a Series of Antitubercular AgentsFriggeri, Laura / Ballante, Flavio / Ragno, Rino et al. | 2013
- 1475
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Rapid Scanning Structure–Activity Relationships in Combinatorial Data Sets: Identification of Activity SwitchesMedina-Franco, José L. / Edwards, Bruce S. / Pinilla, Clemencia et al. | 2013
- 1486
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Quantum Mechanics-Based Properties for 3D-QSAREl Kerdawy, Ahmed / Güssregen, Stefan / Matter, Hans et al. | 2013
- 1503
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Use of Experimental Design To Optimize Docking Performance: The Case of LiGenDock, the Docking Module of Ligen, a New De Novo Design ProgramBeato, Claudia / Beccari, Andrea R. / Cavazzoni, Carlo et al. | 2013
- 1518
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LiGen: A High Performance Workflow for Chemistry Driven de Novo DesignBeccari, Andrea R. / Cavazzoni, Carlo / Beato, Claudia et al. | 2013