Computational Method for Drug Target Search and Application in Drug Discovery
Author(s)Chen, Yuzong; Li, Zerong; Ung, C.Y.
Ligand-protein inverse docking has recently been introduced as a computer method for identification of potential protein targets of a drug. A protein structure database is searched to find proteins to which a drug can bind or weakly bind. Examples of potential applications of this method in facilitating drug discovery include: (1) identification of unknown and secondary therapeutic targets of a drug, (2) prediction of potential toxicity and side effect of an investigative drug, and (3) probing molecular mechanism of bioactive herbal compounds such as those extracted from plants used in traditional medicines. This method and recent results on its applications in solving various drug discovery problems are reviewed.
Molecular Engineering of Biological and Chemical Systems (MEBCS);
drug binding, computer-aided drug design, ligand-protein interactions, molecular modeling, adverse drug reactions, therapeutic effects, medicinal plant drug, natural product