Special Issue "QSAR and QSPR: Recent Developments and Applications"
Deadline for manuscript submissions: closed (31 January 2019).
Interests: computational chemistry and material sciences; heterogeneous catalytic reactions and surface sciences; green chemistry and processes; process safety; QSAR analysis of biological activity
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.
Prof. Kok Hwa Lim
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- semi-empirical quantum chemical methods
- electronic descriptors
- metal complexes
- pharmacophore mapping
- molecular docking
- lead compound optimization