Raymond J. Unwalla
Orcid: 0000-0002-5789-7336
According to our database1,
Raymond J. Unwalla
authored at least 6 papers
between 1994 and 2022.
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Collaborative distances:
Timeline
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Bibliography
2022
TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.
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.
J. Chem. Inf. Model., 2019
2010
Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches.
J. Chem. Inf. Model., 2010
Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism.
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.
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.
Int. J. High Perform. Comput. Appl., 1994