Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy. - Jason B. Cross; David C. Thompson 002; Brajesh K. Rai; J. Christian Baber; Kristi Yi Fan; Yongbo Hu; Christine Humblet (J. Chem. Inf. Model., 2009)

Understanding the Impact of the P-loop Conformation on Kinase Selectivity. - Cristiano R. W. Guimarães; Brajesh K. Rai; Michael J. Munchhof; Shenping Liu; Jian Wang; Samit K. Bhattacharya; Leonard Buckbinder (J. Chem. Inf. Model., 2011)

Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template. - Meihua Tu; Brajesh K. Rai; Alan M. Mathiowetz; Mary Didiuk; Jeffrey A. Pfefferkorn; Angel Guzman-Perez; John Benbow; Cristiano R. W. Guimarães; Scot Mente; Matthew M. Hayward; Spiros Liras (J. Chem. Inf. Model., 2012)

Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression. - Brajesh K. Rai; Gregory A. Bakken (J. Comput. Chem., 2013)

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. - Brajesh K. Rai; Vishnu Sresht; Qingyi Yang; Raymond J. Unwalla; Meihua Tu; Alan M. Mathiowetz; Gregory A. Bakken (J. Chem. Inf. Model., 2019)

Uncertainty-aware pseudo-labeling for quantum calculations. - Kexin Huang; Vishnu Sresht; Brajesh K. Rai; Mykola Bordyuh (UAI, 2022)

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. - Brajesh K. Rai; Vishnu Sresht; Qingyi Yang; Ray Unwalla; Meihua Tu; Alan M. Mathiowetz; Gregory A. Bakken (J. Chem. Inf. Model., 2022)

Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models? - Emma P. Tysinger; Brajesh K. Rai; Anton V. Sinitskiy (J. Chem. Inf. Model., 2023)