2023

Publication

Computational Prediction of Metabolic α-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment

S. Chakravarti

Fast and Efficient Implementation of Computational Toxicology Solutions Using the FlexFilters Platform

S. Chakravarti, S. Alla

Publication

Poster, SOT 2023

Exploring Toxic Structural Features and Properties of Extractables and Leachables

S. Chakravarti

Poster, QSAR 2023

Improving Ecotoxicity QSAR Models Through Modular Integration of Expert Rules, Physicochemical Properties and Molecular Fragments

M. Girireddy, S. Chakravarti

Publication

Augmenting Expert Knowledge-Based Toxicity Alerts by Statistically Mined Molecular Fragments

S. Chakravarti

Poster, GTA 2023

Exploring Local Structural Environments of Nitrosamine Analogs to Improve Carcinogenicity Read-Across Assessments

R. Saiakhov

2022

Publication

MultiCASE Platform for In Silico Toxicology

S. Chakravarti, R. Saiakhov

Publication

Scalable quantitative structure-activity relationship systems for predictive toxicology

S. Chakravarti

Poster, SOT 2022

A New Structural Similarity Method to Identify Surrogate Compounds for Assessing the Carcinogenicity of Nitrosamine Impurities

N. Kruhlak et al.

Publication

Assessment of Endocrine Disruption Potential of Chemicals Using Combined Quantitative Structure-Activity Relationship Modeling of In Vitro and In Vivo Assays

M. Girireddy, R. Saiakhov, S. Chakravarti

Poster, SOT 2022

Assessing Carcinogenic Potency of Untested Nitrosamines

R. Saiakhov

Publication

Development of QSAR Models to Predict Blood-Brain Barrier Permeability

S. Faramarzi et al.

2020

Publication

Management of pharmaceutical ICH M7 (Q)SAR predictions – The impact of model updates

C. Hasselgren et al.

Publication

Reason Vectors: Abstract Representation of Chemistry-Biology Interaction Outcomes, for Reasoning and Prediction

S. Chakravarti

Poster, SOT 2020

FlexFilters: A Scalable and Flexible QSAR Platform for Addressing Complex and Diverse Types of in Silico Safety Assessment of Chemicals

S. Chakravarti

Archive

Publication

Descriptor Free QSAR Modeling Using Deep Learning with Long Short-Term Memory Neural Networks

S. Chakravarti, S. Alla (2019)

Publication

Computing similarity between structural environments of mutagenicity alerts

S. Chakravarti, R. Saiakhov (2018)

Publication

Distributed Representation of Chemical Fragments

S. Chakravarti (2018)

Publication

Critical evaluation of human oral bioavailability for pharmaceutical drugs by using various cheminformatics approaches

M. Kim et al. (2014)

Publication

Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs

R. Saiakhov, S. Chakravarti, G. Klopman (2012)

Publication

Optimizing predictive performance of CASE Ultra expert system models using the applicability domains of individual toxicity alerts

S. Chakravarti, R. Saiakhov, G. Klopman (2012)