Paul Labute - researchr alias

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Viewing Publication 1 - 21 from 21

2020

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy BarriersWanlei Wei, Candide Champion, Stephen J. Barigye, Zhaomin Liu, Paul Labute, Nicolas Moitessier. jcisd, 60(7):3534-3545, 2020. [doi]

2019

Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated SystemsCandide Champion, Stephen J. Barigye, Wanlei Wei, Zhaomin Liu, Paul Labute, Nicolas Moitessier. jcisd, 59(11):4750-4763, 2019. [doi]

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type IndependenceWanlei Wei, Candide Champion, Zhaomin Liu, Stephen J. Barigye, Paul Labute, Nicolas Moitessier. jcisd, 59(11):4764-4777, 2019. [doi]

2018

Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small MoleculesZhaomin Liu, Stephen J. Barigye, Moeed Shahamat, Paul Labute, Nicolas Moitessier. jcisd, 58(1):194-205, 2018. [doi]

2016

Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput MannerZhaomin Liu, Joshua Pottel, Moeed Shahamat, Anna Tomberg, Paul Labute, Nicolas Moitessier. jcisd, 56(4):788-801, 2016. [doi]

2014

Pharmacophore annotation using extended Hückel theoryPaul Labute, Markus Kossner, Alain Ajamian, Martin Santavy, Anna Lin. jcheminf, 6(S-1):54, 2014. [doi]

2013

Efficient mining of protein kinase structural dataStephen Maginn, Andrew Henry, Paul Labute, Johannes Maier, Nels Thorsteinson. jcheminf, 5(S-1):16, 2013. [doi]

Rationalisation and visualisation of non-bonded interactionsStephen Maginn, Paul Labute, Alain Ajamian, Chris Williams. jcheminf, 5(S-1):48, 2013. [doi]

2012

Variability in docking success rates due to dataset preparationChristopher R. Corbeil, Christopher I. Williams, Paul Labute. jcamd, 26(6):775-786, 2012. [doi]

2010

Training a Scoring Function for the Alignment of Small MoleculesShek Ling Chan, Paul Labute. jcisd, 50(9):1724-1735, 2010. [doi]

Pocket Similarity: Are α Carbons Enough?Howard J. Feldman, Paul Labute. jcisd, 50(8):1466-1475, 2010. [doi]

LowModeMD - Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein LoopsPaul Labute. jcisd, 50(5):792-800, 2010. [doi]

2008

The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface areaPaul Labute. jcc, 29(10):1693-1698, 2008. [doi]

2007

2D Depiction of Protein-Ligand ComplexesAlex M. Clark, Paul Labute. jcisd, 47(5):1933-1944, 2007. [doi]

2006

2D Structure DepictionAlex M. Clark, Paul Labute, Martin Santavy. jcisd, 46(3):1107-1123, 2006. [doi]

2005

On the Perception of Molecules from 3D Atomic CoordinatesPaul Labute. jcisd, 45(2):215-221, 2005. [doi]

1999

Binary Quantitative Structure-Activity Relationship (QSAR) Analysis of Estrogen Receptor LigandsHua Gao, Chris Williams, Paul Labute, Jürgen Bajorath. jcisd, 39(1):164-168, 1999. [doi]

Binary QSAR: A New Method for the Determination of Quantitative Structure Activity RelationshipsPaul Labute. psb 1999: 444-455 [doi]

1994

Fast match acoustic models in large vocabulary continuous speech recognitionHarinath Garudadri, Paul Labute, Gilles Boulianne, Patrick Kenny. icassp 1994: 157-160 [doi]

New graph search techniques for speech recognitionPatrick Kenny, Paul Labute, Zhishun Li, Douglas D. O'Shaughnessy. icassp 1994: 553-556 [doi]

1993

A new fast match for very large vocabulary continuous speech recognitionPatrick Kenny, Paul Labute, Zhishun Li, Rene Hollan, Matthew Lennig, Douglas D. O'Shaughnessy. icassp 1993: 656-659 [doi]

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