About: Computational Chemistry

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type	Concept
rdfs:label	Computational Chemistry
skos:inScheme	document-subtype-name
is Subject of	Electronic Structure Study of Thermal Intraconversions of Some Dicyclopenta-Fused Polycyclic Aromatic Compounds MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening Targets Looking for Drugs: A Multistep Computational Protocol for the Development of Structure-Based Pharmacophores and Their Applications for Hit Discovery A Probabilistic Approach to Classifying Metabolic Stability Development of an Efficient Geometry Optimization Method for Water Clusters Parameterization and Conformational Sampling Effects in Pharmacophore Multiplet Searching Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models Predictivity of QSAR Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility BALLDock/SLICK: A New Method for Protein-Carbohydrate Docking Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics An Alternative Method for the Evaluation of Docking Performance: RSR vs RMSD Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1 Fully Automated Molecular Mechanics Based Induced Fit Protein−Ligand Docking Method Scaffold Hopping in Drug Discovery Using Inductive Logic Programming SAMFA: Simplifying Molecular Description for 3D-QSAR Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? Docking of Noncompetitive Inhibitors into Dengue Virus Type 2 Protease: Understanding the Interactions with Allosteric Binding Sites Comparative Study of Machine-Learning and Chemometric Tools for Analysis of In-Vivo High-Throughput Screening Data Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups? Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility Exploiting Structure-Activity Relationships in Docking MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization Definition and Detection of Outliers in Chemical Space Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex An Anchor-Dependent Molecular Docking Process for Docking Small Flexible Molecules into Rigid Protein Receptors Molecular Field Analysis and 3D-Quantitative Structure−Activity Relationship Study (MFA 3D-QSAR) Unveil Novel Features of Bile Acid Recognition at TGR5 Protein−Ligand Docking against Non-Native Protein Conformers Hydra: A Self Regenerating High Performance Computing Grid for Drug Discovery Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

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