Special Issue "Advances in Computational Toxicology, 2021"

A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".

Deadline for manuscript submissions: closed (20 March 2022) | Viewed by 474

Special Issue Editors

Dr. Sudin Bhattacharya
E-Mail Website
Guest Editor
Departments of Biomedical Engineering and Pharmacology & Toxicology, College of Engineering, Michigan State University, East Lansing, MI 48824, USA
Interests: computational biology; bioinformatics; functional genomics; mechanistic toxicology; single-cell genomics; gene regulatory networks
Dr. Qiang Zhang
E-Mail Website
Guest Editor
Department of Environmental Health, Rollins School of Public Health, Emory University, Atlanta, GA 30322, USA
Interests: toxicokinetic and toxicodynamic modeling; nonlinear dose response; IVIVE

Special Issue Information

Dear Colleagues,

Computational toxicology is a discipline that aims to investigate the adverse effects of pollutants on living systems using computational modeling and analysis. It has emerged as a cohesive and vibrant field in recent years, with work ranging from quantitative structure–activity relationship and toxicokinetic models to toxicogenomic analysis and models of cellular adverse outcome pathways.

For this timely Special Issue of Biomolecules, we invite contributions covering the spectrum of biological scales, computational modeling, and big data approaches in computational toxicology. Areas of interest include but are not restricted to physiologically based toxicokinetic (PBTK) models, quantitative structure–activity relationship (QSAR) models, quantitative in vitro to in vivo extrapolation (QIVIVE), systems biology-based adverse outcome pathway modeling, agent-based and multiscale models, and applications of data science and machine learning to toxicology.

Dr. Sudin Bhattacharya
Dr. Qiang Zhang
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 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. Biomolecules 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 2100 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.


  • PBPK
  • QSAR
  • systems toxicology
  • machine learning

Published Papers

There is no accepted submissions to this special issue at this moment.
Back to TopTop