Computer Aided Drug Design: Some Fundamental Aspects

Abstract

Understanding the molecular basis of drug action and exploring the chemical interactions involved in the complex processes of drug delivery are among the most important goals of contemporary drug design. The major recent advances in the detailed, mechanistic interpretation of molecular interactions, the global and local shape analysis of electron density clouds making up the actual fuzzy bodies of molecules, novel similarity and complementary measures, the detailed and accurate computational visualization techniques of molecular level "Computational Microscopy", the advances in computer modeling of conformational processes and chemical reactions of drug molecules, the computer aided design of molecular templates fitting various receptor sites are among the powerful tools of computer aided drug discovery. In this contribution some of the latest advances are reviewed.