QSAR & molecular modeling

QSAR 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. Graduate and postgraduate students of biological, pharmaceutical and chemical sciences along with those working in drug industries and research institutes will find this book of immense use.

Introduction.- 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 .-Parameters.- 3D QSAR.-Pharmacophore-Based Model.- Molecular Docking.- De Novo Ligand Design.- Molecular Similarity.- Comparative Molecular Field Analysis (CoMFA).- Molecular Shape Analysis.