Raymond J. Unwalla

According to our database, Raymond J. Unwalla authored at least 6 papers between 1994 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

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

2019

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

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

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

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

1994

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