QSAR and QSPR: Recent Developments and Applications IV
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 April 2024 | Viewed by 1049
Special Issue Editors
Interests: computational chemistry and material sciences; heterogeneous catalytic reactions and surface sciences; green chemistry and processes; process safety; QSAR analysis of biological activity
Special Issues, Collections and Topics in MDPI journals
Interests: QSAR; QSPR; modelling in chemistry and molecular biophysics; development of molecular descriptors; model selection methods; model validation algorithms; classification modelling; antioxidant activity modelling; cheminformatics; bioinformatics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
QSAR modeling is an integral part of rational drug design (RDD). In addition to the prediction of biological activities, QSAR models help to identify the parameters responsible for the biological response that is essential for lead compound optimization. In addition, recent developments in molecular docking have been successful at providing information such as the relative orientation of drug molecules binding to their targeted receptor and leading to the optimization of the lead compound to achieve more potent and selective analogs. Despite the successful application of QSAR to predict biological activities, few QSAR studies have reported on the biological activities of metal complexes, probably due to the lack of specific metal ligand parameters. Recently, the successful use of density functional theory (DFT) and/or machine learning to calculate chemical descriptors of metal complexes has opened up a new era for QSAR studies on metal complexes. This Special Issue of Molecules will consider submissions related to the QSAR of biological activities. For example, the prediction of biological activities of metal complexes or molecular entities may be carried out using physicochemical, steric, topological, and ab initio quantum chemical, pharmacophore mapping, and molecular docking descriptors.
Dr. Kok Hwa Lim
Dr. Bono Lučić
Guest Editors
Manuscript Submission Information
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Keywords
- ab initio
- semi-empirical quantum chemical methods
- topological
- physicochemical
- electronic descriptors
- metal complexes
- pharmacophore mapping
- molecular docking
- lead compound optimization
Related Special Issues
- QSAR and QSPR: Recent Developments and Applications in Molecules (16 articles)
- QSAR and QSPR: Recent Developments and Applications II in Molecules (16 articles)
- QSAR and QSPR: Recent Developments and Applications III in Molecules (11 articles)
