Modeling and Informatics in Drug Design

Modeling and informatics have become indispensable components of rational drug design. Modeling in drug design has two facets: modeling on the basis of knowledge of the drugs/leads/ligands and modeling based on the structure of macromolecules. This article focuses on various molecular modeling methods, including computational chemistry, computational biology, computational medicinal chemistry, and pharmacoinformatics. Keywords: computational chemistry; computational biology; computational medicinal chemistry; pharmacoinformatics; modeling; drug design