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ORCIDRaymond J. Unwalla
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Journal Articles
- 2022
[j6]Brajesh K. Rai
, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken:
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. J. Chem. Inf. Model. 62(4): 785-800 (2022)- 2019
- [j5]Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Raymond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken:
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein-Ligand Complexes using ab Initio Calculations. J. Chem. Inf. Model. 59(10): 4195-4208 (2019) - 2010
- [j4]Yongbo Hu, Raymond J. Unwalla, Rajiah Aldrin Denny, Jack Bikker, Li Di, Christine Humblet:
Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability. J. Comput. Aided Mol. Des. 24(1): 23-35 (2010) - [j3]Raymond J. Unwalla, Jason B. Cross, Sumeet Salaniwal, Adam D. Shilling, Louis Leung, John Kao, Christine Humblet:
Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism. J. Comput. Aided Mol. Des. 24(3): 237-256 (2010) - [j2]Kristi Yi Fan, Raymond J. Unwalla, Rajiah Aldrin Denny, Li Di, Edward H. Kerns, David J. Diller, Christine Humblet:
Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches. J. Chem. Inf. Model. 50(6): 1123-1133 (2010) - 1994
- [j1]Salvatore Profeta Jr., Raymond J. Unwalla, Daniel J. Russell:
Relative Energies and Structural Features of Small Amines and Their Ammonium Analogs: Results From 6-31G* Optimizations and an Mm2 Ammonium Force Field. Int. J. High Perform. Comput. Appl. 8(1): 35-46 (1994)
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