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 https://www.frontiersin.org/articles/10.3389/frai.2019.00017/abstract
Computing similarity between structural environments of mutagenicity alerts, Chakravarti, S.K., Saiakhov, R. D.; Mutagenesis, October 20, 2018, DOI: https://doi.org/10.1093/mutage/gey032
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
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.
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.