Special Issue "Computational Toxicology: Predicting Potential Toxicity of Drugs and Therapeutics"


A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Toxicology".

Deadline for manuscript submissions: 15 August 2014

Special Issue Editor

Guest Editor
Prof. Dr. Dale Johnson
1 Emiliem, Inc., 6027 Christie Avenue, Emeryville, CA 94608, USA
University of California, Berkeley, Morgan Hall, Berkeley, CA 94720, USA
Website: http://nst.berkeley.edu/faculty/johnson.html
E-Mail: daleejohnson@sbcglobal.net
Phone: +1 (510) 642-7870
Fax: +1 (510) 642-0535
Interests: Interests: nephrotoxicity mechanisms; renal bioactivation of toxicants; structure-toxicity relationships

Special Issue Information

Dear Colleagues,

Computational toxicology is an expanding research area that is becoming a multi-disciplinary fusion of bioinformatics and computational sciences with molecular biology and chemistry. A major goal in therapeutics research is to create more predictive power in the field of toxicology and drug safety throughout the process from early design to marketed products. The field has become multidisciplinary, starting at the stage of chemical synthesis with the goal of reducing potential toxicity in lead compounds, as well as in impurities. Computational analysis progresses through all therapeutic development stages even in assessing potential toxicity in increased risk potential in susceptible patient populations The field relies on the application of computer technology and mathematical/computational methods to analyze, model, and predict potential toxicological effects from chemical structures, exposure characteristics determined by PK/PD modeling and from networks of biological pathways affected by therapeutic agents. The field is progressing rapidly due to increased availability of larger and better curated public databases, open-source predictive tools, and focused commercial applications. Newer technologies for large scale data acquisition, and the prediction of biological effects using systems biology methodology, have expanded the scale and complexity of inquiry to a point where data gaps in knowledge can be filled with predicted values with a high level of confidence.

Similar Special Issue could be found in the following:
Advances in Computational Toxicology" http://www.mdpi.com/journal/ijms/special_issues/comput-toxicol

Prof. Dr. Dale Johnson
Guest Editor


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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences 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 1600 CHF (Swiss Francs).


  • Structural alerts
  • SAR
  • QSAR
  • Biological pathway perturbations
  • Systems biology
  • High-throughput screening
  • Databases
  • Toxicogenomics
  • Metabolomics
  • Network pharmacology
  • Systems toxicology
  • Drug safety

Published Papers

No papers have been published in this special issue yet.

Last update: 15 January 2014

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert