Designing Bioactive Molecules: ThreeDimensional Techniques and Applications (Computer Applications in Chemistry Collection)

Threedimensional structural information often provides the key to discovering or designing bioactive molecules and compounds. This volume covers the principal computational techniques for processing threedimensional structures of small molecules and compounds. It describes database construction and searching, analysis of structureactivity relationships by pharmacophore mapping and QSAR, prediction of biological potency of small molecules and compounds by QSAR and by docking to macromolecular targets. The book also includes a chapter on de novo design of ligands to fit a macromolecular target.