Publications and Presentations


Management of pharmaceutical ICH M7 (Q)SAR predictions – The impact of model updates
Hasselgren et al, Regulatory Toxicology and Pharmacology Volume 118, December 2020

Reason Vectors: Abstract Representation of Chemistry-Biology Interaction Outcomes, for Reasoning and Prediction J. Suman Chakravarti, Chem. Inf. Model. 2020 Publication Date: September 22, 2020

Descriptor Free QSAR Modeling Using Deep Learning with Long Short-Term Memory Neural Networks, Suman K. Chakravarti and Sai Radha Mani Alla; Frontiers, August 22nd, 2019 DOI: 10.3389/frai.2019.00017

Computing similarity between structural environments of mutagenicity alerts, Chakravarti, S.K., Saiakhov, R. D.; Mutagenesis, October 20, 2018, DOI:

Distributed Representation of Chemical Fragments; Chakravarti S.K.; ACS Omega. 2018; 3(3): 2825-2836. DOI: 10.1021/acsomega.7b02045

Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches; Kim M.T., Sedykh A., Chakravarti S.K., Saiakhov R.D., Zhu H.; Pharm Res. 2014; 31(4):1002-14. DOI:  10.1007/s11095-013-1222-1

Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs; Saiakhov, R.D., Chakravarti, S.K. and Klopman, G.; Molecular Informatics, 2012, 32, 87-97. DOI: 10.1002/minf.201200081

Optimizing predictive performance of CASE Ultra expert system models using the applicability domains of individual toxicity alerts; Chakravarti, S.K., Saiakhov, R.D. and Klopman, G., Journal of Chemical Information and Modeling, 2012, 52, 2609-2618. DOI: 10.1021/ci300111r

Society of Toxicology Meeting 2018

Poster: Chakravarti, SK Saiakhov, RD, New QSAR System to predict Acute Inhalation Toxicity

Genotoxic Impurities 2018

Big Data Based Machine Learning Approach for Improving Analog Search for Mutagenicity Prediction

Society of Toxicology 2014

An Improved Workflow to Perform In Silico Mutagenicity Assessment of Impurities As Per ICH M7 Guideline; Suman Chakravarti, Alexander Sedykh, and Roustem Saiakhov; Society of Toxicology Meeting, Phoenix Arizona, March 2014.

Developing QSAR models of major human membrane transporters for the application in drug design and drug safety evaluations; Alexander Sedykh, Suman Chakravarti, and Roustem Saiakhov; Society of Toxicology Meeting, Phoenix Arizona, March 2014.

Interpretable QSAR of skin sensitization for screening cosmetics and environmental chemicals; Roustem Saiakhov, Suman Chakravarti, and Alexander Sedykh; Society of Toxicology Meeting, Phoenix Arizona, March 2014.

Society Of Toxicology 2013

A novel hybrid approach in combining a QSAR based expert system and a quantitative read across methodology to achieve better in silico genotoxicity assessment of drugs, impurities and metabolites; Suman Chakravrti, Roustem Saiakhov, Gilles Klopman; Society of Toxicology Meeting, San Antonio, TX; March 2013.


Development of Improved QSAR Models for Predicting A-T Base Pair Mutations; Lidiya Stavitskaya, Barbara L. Minnier, R. Daniel Benz, and Naomi L. Kruhlak; FDA Center for Drug Evaluation and Research (CDER); Genetic Toxicology Association Meeting, University of Delaware, October 2013.

Characterization and Application of an External Validation Set for Salmonella Mutagenicity QSAR Models Using Structural Fingerprints of Known Toxicophores; Naomi L. Kruhlak, Kevin P. Cross, Barbara L. Minnier, David A. Bower, R. Daniel Benz; Society of Toxicology Meeting, San Antonio, TX; March 2013.