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
- 2449
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Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening LibraryMok, N. Yi / Brenk, Ruth et al. | 2011
- 2455
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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap ScoringSastry, G. Madhavi / Dixon, Steven L. / Sherman, Woody et al. | 2011
- 2467
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REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective ApplicationsRipphausen, Peter / Wassermann, Anne Mai / Bajorath, Jürgen et al. | 2011
- 2474
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Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening DataSun, Hongmao / Veith, Henrike / Xia, Menghang et al. | 2011
- 2482
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Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of CompoundsCheng, Feixiong / Yu, Yue / Zhou, Yadi et al. | 2011
- 2496
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Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search PerformanceVogt, Martin / Bajorath, Jürgen et al. | 2011
- 2507
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Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping PotentialLi, Ruifang / Stumpfe, Dagmar / Vogt, Martin et al. | 2011
- 2515
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AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical DescriptorsSingh, Tanya / Biswas, D. / Jayaram, B. et al. | 2011
- 2528
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Robust Scoring Functions for Protein–Ligand Interactions with Quantum Chemical Charge ModelsWang, Jui-Chih / Lin, Jung-Hsin / Chen, Chung-Ming et al. | 2011
- 2538
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Computational Modeling of the Catalytic Mechanism of Human Placental Alkaline Phosphatase (PLAP)Borosky, Gabriela L. / Lin, Susana et al. | 2011
- 2549
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Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics StudyIbrahim, Mahmoud A. A. et al. | 2011
- 2560
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Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y12 Antagonists for Inhibition of Platelet AggregationHao, Ming / Li, Yan / Wang, Yonghua et al. | 2011
- 2573
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CrystalDock: A Novel Approach to Fragment-Based Drug DesignDurrant, Jacob D. / Friedman, Aaron J. / McCammon, J. Andrew et al. | 2011
- 2581
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Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding SiteCappel, Daniel / Wahlström, Rickard / Brenk, Ruth et al. | 2011
- 2595
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Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse TranscriptaseGarcía-Sosa, Alfonso T. / Sild, Sulev / Takkis, Kalev et al. | 2011
- 2612
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Critical Residue That Promotes Protein Dimerization: A Story of Partially Exposed Phe^2^5 in 14-3-3 sigmaLiu, J.-Y. / Li, Z. / Li, H. et al. | 2011
- 2612
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Critical Residue That Promotes Protein Dimerization: A Story of Partially Exposed Phe25 in 14-3-3σLiu, Jing-Yuan / Li, Zhaomin / Li, Huian et al. | 2011
- 2626
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Structural Basis of Specific Binding between Aurora A and TPX2 by Molecular Dynamics SimulationsCheng, Yuanhua / Zhang, Fushi / Chen, Quan et al. | 2011
- 2636
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Resolution of Discordant HIV-1 Protease Resistance Rankings Using Molecular Dynamics SimulationsWright, David W. / Coveney, Peter V. et al. | 2011
- 2650
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DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening A Versatile Tool for Benchmarking Docking Programs and Scoring FunctionsVogel, Simon M. / Bauer, Matthias R. / Boeckler, Frank M. et al. | 2011
- 2666
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Pocket-Space Maps To Identify Novel Binding-Site Conformations in ProteinsCraig, Ian R. / Pfleger, Christopher / Gohlke, Holger et al. | 2011
- 2680
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Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame SelectionLill, Markus A. / Thompson, Jared J. et al. | 2011
- 2690
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A Binary Ant Colony Optimization Classifier for Molecular ActivitiesHammann, Felix / Suenderhauf, Claudia / Huwyler, Jörg et al. | 2011
- 2697
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Development of a Minimal Kinase Ensemble Receptor (MKER) for Surrogate AutoShimMukherjee, Prasenjit / Martin, Eric et al. | 2011
- 2706
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Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)Hitaoka, Seiji / Matoba, Hiroshi / Harada, Masataka et al. | 2011
- 2717
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Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human CCR1 ReceptorShahlaei, Mohsen / Madadkar-Sobhani, Armin / Fassihi, Afshin et al. | 2011
- 2731
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DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand ComplexesNeudert, Gerd / Klebe, Gerhard et al. | 2011
- 2746
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Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification ModelsPérez-Garrido, Alfonso / Helguera, Aliuska Morales / Borges, Fernanda et al. | 2011
- 2760
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Discovery of Novel Promising Targets for Anti-AIDS Drug Developments by Computer Modeling: Application to the HIV-1 gp120 V3 LoopAndrianov, Alexander M. / Anishchenko, Ivan V. / Tuzikov, Alexander V. et al. | 2011
- 2768
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RASA: A Rapid Retrosynthesis-Based Scoring Method for the Assessment of Synthetic Accessibility of Drug-like MoleculesHuang, Qi / Li, Lin-Li / Yang, Sheng-Yong et al. | 2011
- 2778
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LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug DiscoveryLaskowski, Roman A. / Swindells, Mark B. et al. | 2011