Special Issue "Integrated QSAR"
Deadline for manuscript submissions: closed (31 December 2019).
Interests: QSAR; environmental and human computational toxicology; quantum chemistry; chemometrical analysis of omics data
Our intention is to present a collection of original scientific papers and review papers that integrate different computational (in silico) approaches and experimental data for the evaluation of the toxic properties of chemicals. We understand the term “in silico approach” to encompass quantitative structure–activity relationship (QSAR) modelling, grouping methods, the modelling of receptor–ligand interaction, and the computational analysis of -omics data.
QSAR models address the relationship between chemical structures, which are described with a set of structural and physico-chemical descriptors, and biological properties expressed in the form of a mathematical function. Alternatively, the grouping techniques can be applied to build the chemical categories of chemical analogues, which form the basis for estimation of the properties. The modelling of receptor–ligand interactions provides a detailed picture of key events which may have adverse effects at cellular, tissue, organ, and organism levels (adverse outcome pathway—AOP). On the other hand, we are witnessing the explosion of -omics data emerging from genomic and proteomic research. Its focus is to identify the changes in protein expressions when organisms (cells) are exposed to xenobiotics. For the analysis of these large-scale results, diverse computation methods are necessary.
A combined approach that integrates QSAR with other methods may serve as a screening tool for chemical hazard assessment. We believe that such a collection of papers may contribute to the better understanding of biological pathways and provide a means to more critically assess the toxic effects of chemicals.
Dr. Marjan Vračko
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.
- computer-assisted toxicity modelling
- QSAR (quantitative structure–activity relationship)
- grouping and categorization of chemicals
- mechanisms of key events
- AOP (adverse outcome pathway)
- analysis of -omics data