Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction. - Carter Knutson; Gihan Panapitiya; Rohith Anand Varikoti; Neeraj Kumar (CoRR, 2022)

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. - Rajendra P. Joshi; Katherine J. Schultz; Jesse William Wilson; Agustin Kruel; Rohith Anand Varikoti; Chathuri J. Kombala; Daniel W. Kneller; Stephanie Galanie; Gwyndalyn Phillips; Qiu Zhang; Leighton Coates; Jyothi Parvathareddy; et al. (J. Chem. Inf. Model., 2023)

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease. - Rohith Anand Varikoti; Katherine J. Schultz; Chathuri J. Kombala; Agustin Kruel; Kristoffer R. Brandvold; Mowei Zhou; Neeraj Kumar (J. Comput. Aided Mol. Des., 2023)

CACTUS: Chemistry Agent Connecting Tool-Usage to Science. - Andrew D. McNaughton; Gautham Ramalaxmi; Agustin Kruel; Carter R. Knutson; Rohith Anand Varikoti; Neeraj Kumar (CoRR, 2024)