Receptor-Dependent QSAR Methods

Dear Colleagues,

The trend in actual QSAR methods evolved, in the last years, from pure statistical methods (using topological, quantum or functional molecular descriptors in providing a mathematical equation, linear or linearizable one, to account for a Quantitative Structure–Activity Relationship—methods independent of the receptor structure and/or independent of the ligands alignment vs. the receptor) to methods more sensitive to the chemical nature and 3D-structure of the receptor, methods called here “receptor-dependent QSAR methods”, where from the title of the proposed issue comes from. In this new view, interactions of ligands with the active site of a protein (i.e., receptor) are of particular interest. Considering QSAR to be only a step in the more complex activity of drug design, also protein primary structure, protein folding/spatial properties which ensure their specificity, the general molecular design and pharmacological properties of ligands will be considered in finding of bioactivity, the main goal in drug discovery. The keywords of interest are listed below.

Prof. Mircea V. Diudea
Dr. Claudiu N. Lungu
Guest Editors

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 submissions that pass pre-check are 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 250 words) can be sent to the Editorial Office for assessment.

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 2700 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.