Relative Energies and Structural Features of Small Amines and Their Ammonium Analogs: Results From 6-31G* Optimizations and an Mm2 Ammonium Force Field. - Salvatore Profeta Jr.; Raymond J. Unwalla; Daniel J. Russell (Int. J. High Perform. Comput. Appl., 1994)

Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability. - Yongbo Hu; Raymond J. Unwalla; Rajiah Aldrin Denny; Jack Bikker; Li Di; Christine Humblet (J. Comput. Aided Mol. Des., 2010)

Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism. - Raymond J. Unwalla; Jason B. Cross; Sumeet Salaniwal; Adam D. Shilling; Louis Leung; John Kao; Christine Humblet (J. Comput. Aided Mol. Des., 2010)

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches. - Kristi Yi Fan; Raymond J. Unwalla; Rajiah Aldrin Denny; Li Di; Edward H. Kerns; David J. Diller; Christine Humblet (J. Chem. Inf. Model., 2010)

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)

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)