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
- 2781
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Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug DesignSirimulla, Suman / Bailey, Jake B. / Vegesna, Rahulsimham et al. | 2013
- 2792
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Collecting and Assessing Human Lactate Dehydrogenase‑A Conformations for Structure-Based Virtual ScreeningBuonfiglio, Rosa / Ferraro, Mariarosaria / Falchi, Federico et al. | 2013
- 2798
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Insights into AT1 Receptor Activation through AngII Binding StudiesMatsoukas, Minos-Timotheos / Potamitis, Constantinos / Plotas, Panayiotis et al. | 2013
- 2798
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Insights into AT~1 Receptor Activation through Angll Binding StudiesMatsoukas, M.-T. / Potamitis, C. / Plotas, P. et al. | 2013
- 2812
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ReactionMap: An Efficient Atom-Mapping Algorithm for Chemical ReactionsFooshee, David / Andronico, Alessio / Baldi, Pierre et al. | 2013
- 2820
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Exploring the Biologically Relevant Chemical Space for Drug DiscoveryDeng, Zhi-Luo / Du, Cai-Xia / Li, Xiao et al. | 2013
- 2829
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Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good ThingRiniker, Sereina / Fechner, Nikolas / Landrum, Gregory A. et al. | 2013
- 2837
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Using Random Forest To Model the Domain Applicability of Another Random Forest ModelSheridan, Robert P. et al. | 2013
- 2851
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Beyond Terrestrial Biology: Charting the Chemical Universe of α‑Amino Acid StructuresMeringer, Markus / Cleaves, H. James / Freeland, Stephen J. et al. | 2013
- 2851
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Beyond Terrestrial Biology: Charting the Chemical Universe of alpha -Amino Acid StructuresMeringer, M. / Cleavesll, H.J. / Freeland, S.J. et al. | 2013
- 2863
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Structure–Activity Relationships and Identification of Optmized CC-Chemokine Receptor CCR1, 5, and 8 Metal-Ion ChelatorsChalikiopoulos, Alexander / Thiele, Stefanie / Malmgaard-Clausen, Mikkel et al. | 2013
- 2874
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Ligand Binding Determinants for Angiotensin II Type 1 Receptor from Computer SimulationsMatsoukas, Minos-Timotheos / Cordomí, Arnau / Ríos, Santiago et al. | 2013
- 2884
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Algorithm for Reaction ClassificationKraut, Hans / Eiblmaier, Josef / Grethe, Guenter et al. | 2013
- 2896
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FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous EnzymesKirchmair, Johannes / Williamson, Mark J. / Afzal, Avid M. et al. | 2013
- 2908
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APL@Voro: A Voronoi-Based Membrane Analysis Tool for GROMACS TrajectoriesLukat, Gunther / Krüger, Jens / Sommer, Björn et al. | 2013
- 2926
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Kink Characterization and Modeling in Transmembrane Protein StructuresWerner, Tim / Church, W. Bret et al. | 2013
- 2937
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Energetic and Dynamic Aspects of the Affinity Maturation Process: Characterizing Improved Variants from the Bevacizumab Antibody with Molecular SimulationsCorrada, Dario / Colombo, Giorgio et al. | 2013
- 2951
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How Does Catalase Release Nitric Oxide? A Computational Structure–Activity Relationship StudyVankayala, Sai Lakshmana / Hargis, Jacqueline C. / Woodcock, H. Lee et al. | 2013
- 2962
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Experimentally Guided Structural Modeling and Dynamics Analysis of Hsp90–p53 Interactions: Allosteric Regulation of the Hsp90 Chaperone by a Client ProteinBlacklock, Kristin / Verkhivker, Gennady M. et al. | 2013
- 2979
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Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD StudyCarvalheda, Catarina A. / Campos, Sara R. R. / Machuqueiro, Miguel et al. | 2013
- 2990
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The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRsTarcsay, Ákos / Paragi, Gábor / Vass, Márton et al. | 2013
- 3000
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Molecular Dynamic Simulations of Ocular Tablet DissolutionRu, Qian / Fadda, Hala M. / Li, Chung et al. | 2013
- 3009
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Predictions of BuChE Inhibitors Using Support Vector Machine and Naive Bayesian Classification Techniques in Drug DiscoveryFang, Jiansong / Yang, Ranyao / Gao, Li et al. | 2013
- 3021
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Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based ProteochemometricsSubramanian, Vigneshwari / Prusis, Peteris / Pietilä, Lars-Olof et al. | 2013
- 3031
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Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug DesignBarakat, Khaled H. / Law, John / Prunotto, Alessio et al. | 2013
- 3044
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The Molecular Basis for the Selectivity of Tadalafil toward Phosphodiesterase 5 and 6: A Modeling StudyHuang, Yi-You / Li, Zhe / Cai, Ying-Hong et al. | 2013
- 3054
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Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their EvaluationEkins, Sean / Freundlich, Joel S. / Reynolds, Robert C. et al. | 2013
- 3064
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MetalS2: A Tool for the Structural Alignment of Minimal Functional Sites in Metal-Binding Proteins and Nucleic AcidsAndreini, Claudia / Cavallaro, Gabriele / Rosato, Antonio et al. | 2013
- 3076
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Binding Affinity Prediction for Protein–Ligand Complexes Based on β Contacts and B FactorLiu, Qian / Kwoh, Chee Keong / Li, Jinyan et al. | 2013
- 3076
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Binding Affinity Prediction for Protein-Ligand Complexes Based on beta Contacts and B FactorLiu, Q. / Kwoh, C.K. / Li, J. et al. | 2013
- 3086
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PyDPI: Freely Available Python Package for Chemoinformatics, Bioinformatics, and Chemogenomics StudiesCao, Dong-Sheng / Liang, Yi-Zeng / Yan, Jun et al. | 2013
- 3097
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Nonlinear Scoring Functions for Similarity-Based Ligand Docking and Binding Affinity PredictionBrylinski, Michal et al. | 2013
- 3113
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Erratum for “Development of a New Regression Analysis Method Using Independent Component Analysis”Kaneko, H. / Arakawa, M. / Funatsu, K. et al. | 2013