Special Issue "QSAR and Its Applications"
Deadline for manuscript submissions: closed (30 June 2012)
Dr. Lim Kok Hwa
Division of Chemical and Biomolecular Engineering(CBE), School of Chemical and Biomedical Engineering(SCBE), Nanyang Technological University(NTU), N1.2-B1-13,62 Nanyang Drive, 637459 , Singapore
Interests: ab-initio, semi-empirical quantum chemical methods; topological, physicochemical, electronic descriptors; lead compound design, docking, pharmacophore mapping
QSAR modeling is an integral part of rational drug design (RDD). Despite the prediction of biological activities, QSAR models help to identify the parameters responsible for biological response that is essential for lead compound optimization. In addition, recent developments in molecular docking have been successful to provide information such relative orientation of drug molecules binding to their targeted receptor leading to optimization of lead compound to achieve more potent and selective analogs. Despite the successful application of QSAR to predict biological activities, few QSAR studies have been reported on biological activities of metal-complexes, probably due to the lack of specific metal ligand parameters. Recently, the successful use of density functional theory (DFT) to calculate chemical descriptors of metal complexes also open-up new era for QSAR studies on metal complexes. This special issue of Molecules will consider submissions related to QSAR of biological activities. For examples, prediction of biological activities of metal-complexes or molecular entities using physicochemical, steric, topological as well as ab-initio quantum chemical, pharmacophore mapping and molecular docking descriptors.
Dr. Lim Kok Hwa
- semi-empirical quantum chemical methods
- electronic descriptors
- metal complexes
- pharmacophore mapping
- molecular docking
- lead compound optimization
- QSAR and QSPR: Recent Developments and Applications in Molecules (8 articles)