Computational Method for Drug Target Search and Application in Drug Discovery
Name
MEBCS004.pdf
Size
162.77 KB
Format
Adobe PDF
Checksum (MD5)
49984dad144e9cd04ee15a06a255ad88
Author(s)
Chen, Yuzong
Li, Zerong
Ung, C.Y.
Date Issued
January 2003
Series/Report no.
Molecular Engineering of Biological and Chemical Systems (MEBCS);
Abstract
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.
Subjects
drug binding
computer-aided drug design
ligand-protein interactions
molecular modeling
adverse drug reactions
therapeutic effects
medicinal plant drug
natural product
Persistent DSpace Link
