Publications by authors named "Paul Labute"

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AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways.
Hsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, Timothy J Giese, Maximilian Ccjc Ebert, Paul Labute

J Chem Theory Comput· January 2023

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Structure-based charge calculations for predicting isoelectric point, viscosity, clearance, and profiling antibody therapeutics.
Nels Thorsteinson, John R Gunn, Kenneth Kelly, Will Long, Paul Labute

MAbs· April 2022

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Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers.
Wanlei Wei, Candide Champion, Stephen J Barigye, Zhaomin Liu, Paul Labute

J Chem Inf Model· July 2020

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Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence.
Wanlei Wei, Candide Champion, Zhaomin Liu, Stephen J Barigye, Paul Labute

J Chem Inf Model· November 2019

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Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems.
Candide Champion, Stephen J Barigye, Wanlei Wei, Zhaomin Liu, Paul Labute

J Chem Inf Model· November 2019

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Methods of Exploring Protein-Ligand Interactions to Guide Medicinal Chemistry Efforts.
Paul Labute

Methods Mol Biol· July 2018

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Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules.
Zhaomin Liu, Stephen J Barigye, Moeed Shahamat, Paul Labute, Nicolas Moitessier

J Chem Inf Model· January 2018

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Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner.
Zhaomin Liu, Joshua Pottel, Moeed Shahamat, Anna Tomberg, Paul Labute

J Chem Inf Model· April 2016

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Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites.
Anna Tomberg, Joshua Pottel, Zhaomin Liu, Paul Labute, Nicolas Moitessier

Angew Chem Int Ed Engl· November 2015

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Assessment of fully automated antibody homology modeling protocols in molecular operating environment.
Johannes K X Maier, Paul Labute

Proteins· August 2014

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A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
Jean-François Truchon, B Montgomery Pettitt, Paul Labute

J Chem Theory Comput· March 2014

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Variability in docking success rates due to dataset preparation.
Christopher R Corbeil, Christopher I Williams, Paul Labute

J Comput Aided Mol Des· June 2012

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Antibody modeling assessment.
Juan C Almagro, Mary Pat Beavers, Francisco Hernandez-Guzman, Johannes Maier, Jodi Shaulsky, Paul Labute

Proteins· November 2011

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Training a scoring function for the alignment of small molecules.
Shek Ling Chan, Paul Labute

J Chem Inf Model· September 2010

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Pocket similarity: are alpha carbons enough?
Howard J Feldman, Paul Labute

J Chem Inf Model· August 2010

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LowModeMD--implicit low-mode velocity filtering applied to conformational search of macrocycles and protein loops.
Paul Labute

J Chem Inf Model· May 2010

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Protonate3D: assignment of ionization states and hydrogen coordinates to macromolecular structures.
Paul Labute

Proteins· April 2009

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Detection and assignment of common scaffolds in project databases of lead molecules.
Alex M Clark, Paul Labute

J Med Chem· January 2009

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The generalized Born/volume integral implicit solvent model: estimation of the free energy of hydration using London dispersion instead of atomic surface area.
Paul Labute

J Comput Chem· July 2008

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2D depiction of protein-ligand complexes.
Alex M Clark, Paul Labute

J Chem Inf Model· November 2007

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On the perception of molecules from 3D atomic coordinates.
Paul Labute

J Chem Inf Model· June 2006

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2D structure depiction.
Alex M Clark, Paul Labute, Martin Santavy

J Chem Inf Model· June 2006

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Derivation and applications of molecular descriptors based on approximate surface area.
Paul Labute

Methods Mol Biol· July 2004

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A probabilistic approach to high throughput drug discovery.
Paul Labute, Shahul Nilar, Christopher Williams

Comb Chem High Throughput Screen· March 2002

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