QSAR and Molecular Modeling

07Describing the underlying concepts behind quantitative structure-activity relationship (QSAR) and molecular modeling, this volume offers a comprehensive view of these approaches. Statistical methods are presented, in addition to 2D QSAR approaches, 3D molecular modeling techniques, and more.16QSAR and Molecular Modeling includes all the fundamentals of these approaches developed so far. Starting with the fundamentals of drug-receptor interactions, it covers various statistical approaches, different 2D QSAR methodologies, theories and values of useful variables governing biological activities, and popular 3D molecular modeling approaches.Written in a step-wise manner so it is accessible to students, academics, and researchers at all levels this book draws to together a multidisciplinary view of QSAR and molecular odeling.04Introduction.- History and Development .-Drug-Receptor Interaction .- Statistical Analysis .-Multiple Linear Regression (MLR) Analysis.- Significance of MLR.-analysis.- Discriminant Analysis, Simple and Multiple.- Principal Component Analysis and Factor Analysis .- Partial Least Square Analysis.- Pattern Recognition.- 2D QSAR.-Hansch Analysis.- Free-Wilson Analysis.- Discriminant Analysis: Examples.-Pattern Recognition: Examples.- The Distance Geometry Approach.-Cluster Analysis.-Fibbinicci Search.- Molecular Shape Analysis (MSA).- Minimal Steric Difference (MSD).- Minimal Topological Difference (MTD).- Hypothetical Active Site Lattice .-HASL).- Neural Network.- Parameters.-Hydrophobic Parameters.- Electronic.-Parameters.- Steric Parameters.-Topological Parameters.- Indicator .-arameters.- 3D QSAR.-Pharmacophore-Based Model.- Molecular Docking.- De Novo Ligand Design.- Molecular Similarity.- Comparative Molecular Field Analysis (CoMFA).- Molecular Shape Analysis.