Abstract

COMPUTER AIDED DRUG DESIGN IN DRUG REPURPOSING/REPOSITIONING: A REVIEW

Rani Teksinh Bhagat*

ABSTRACT

Computer Aided drug repurposing is an alternative to the conventional process of drug development. The repurposing or repositioning means the known drug used for new therapeutic indication using computer technology. The alternate term for repurposing is called as re-positioning, re-profiling, re-directing. Computer aided drug design can be structure based or ligand-based drug design. Structure based computer aided drug design depend on the knowledge of the target protein and calculate the interaction energies of all tested compound. Whereas ligand-based computer aided drug design provides the knowledge of known active and inactive molecule for quantitative structure activity relationship and chemical similarity searches. The structure based preferred where structural database of the crystallized target protein is available. Ligand based where 3D structure of target protein is not available. It is both cost effective and time-efficient.

Keywords: Drug design, Repurposing, Software, Structure.