QSAR and QSPR: Recent Developments and Applications 2021

Dear Colleagues,

QSPR/QSAR analysis is a widely used tool for improving knowledge in the fields of natural sciences such as chemistry, biochemistry, medicinal chemistry, and nanochemistry, as well as chemical technology and ecology. There are followers of the above scientific fields. There are opponents in this regard. There are disagreements between researchers who are experts in this large segment of modern science. It is important to integrate different opinions to reach a consensus. It is important to integrate different conceptions of QSPR/QSAR to determine the advantages and disadvantages of various approaches. Most of the problems of QSPR/QSAR persist for a long period of time, e.g., the validation of a model and the definition of the domain of applicability. Besides the mentioned ones, new problems are realized, e.g., how to use the Internet for QSPR/QSAR applications, how to connect traditional experiments and computational experiments, and how to apply data on molecular structures to build up a predictive model. These "simple" questions have not been completely answered yet. Moreover, complete answers to the above questions have hardly even been suggested at all. The joint consideration of organic, inorganic, and metal-organic compounds is impossible. Each of the above classes of compounds requires an individual approach. Special paradigms are necessary for developing predictive QSPR/QSAR models for polymers. Factually, each kind of nanomaterial—such as a fullerene derivative, nanotube, multiwalled nanotube, or quantum dot—again requires a special approach and even a special paradigm, since most nanomaterials have no molecular structure according to "classic" interpretation at all. Nevertheless, the above tasks can be at least partially discussed in this Special Issue.

You may choose our Joint Special Issue in Molecules.

Prof. Dr. Alla P. Toropova
Guest Editor

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. Chemistry is an international peer-reviewed open access monthly 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 1800 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.