药物分析-第五部分：计算机辅助 药物分子设计-原理及方法.pptxVIP

;;Computer Aided Drug Design (CADD);Molecular modeling;DNA modeling;Molecular modeling approaches;Knowledge-Based Approaches;Force-Field Methods;Force-field calculation;van der Waals interaction;Quantum Chemical Methods;Computing molecular properties;Definition of molecular surface;Molecular dynamics;Schematic course of a molecular dynamics simulation;Dynamics of a Flexible Protein in Water;Structure-based drug design;Protein Modeling;Protein Modeling;Strategies in Structure-Based Drug Design;High Sequence Identity Facilitates Model Generation;Computer modeling;;Docking Ligands into Binding Pockets;Scoring Functions: Ranking of Constructed Binding Geometries;De Novo Design: Concept of LUDI;Pharmacophore as a anchor;Pharmacophore;Pharmacophore;Pharmacophore;Synthesis of active and inactive derivatives;Volume comparing;Inhibitors of ACE;;The crystal structures of the enzyme with bound inhibitors;Quantitative structure– activity relationships;;A QSAR equation;The limits of QSAR;The Gibbs free energy;Binding affinity;The Binding Constant Ki;Calculation of binding affinity;Types of Protein–Ligand Interactions;The Strength of molecular interactions;The influence of H2O on the strength of protein–ligand interactions;3D-QSAR methods;Comparative Molecular Field Analysis(CoMFA);Steric and electrostatic interactions;A grid for the calculation of molecular fields;Graphical Interpretation of the Results of a CoMFA;Human carbonic anhydrase II;The training data set;The superposition of inhibitors;Contour map;;重要事件提示