Geoffrey R. Hutchison - researchr alias

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Viewing Publication 1 - 12 from 12

2023

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion PreferencesDakota L. Folmsbee, David Ryan Koes, Geoffrey R. Hutchison. jcisd, 63(23):7401-7411, December 2023. [doi]

Conformer Generation for Structure-Based Drug Design: How Many and How Good?Andrew T. McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey R. Hutchison, David Ryan Koes. jcisd, 63(21):6598-6607, November 2023. [doi]

2021

Understanding Ring Puckering in Small Molecules and Cyclic PeptidesLucian Chan, Geoffrey R. Hutchison, Garrett M. Morris. jcisd, 61(2):743-755, 2021. [doi]

2019

Bayesian optimization for conformer generationLucian Chan, Geoffrey R. Hutchison, Garrett M. Morris. jcheminf, 11(1), 2019. [doi]

Fast, efficient fragment-based coordinate generation for Open BabelNaruki Yoshikawa, Geoffrey R. Hutchison. jcheminf, 11(1), 2019. [doi]

2012

Avogadro: An advanced semantic chemical editor, visualization, and analysis platformMarcus D. Hanwell, Donald Ephraim Curtis, David C. Lonie, Tim Vandermeersch, Eva Zurek, Geoffrey R. Hutchison. jcheminf, 4:17, 2012. [doi]

2011

Open Babel: An open chemical toolboxNoel M. O'Boyle, Michael Banck, Craig A. James, Chris Morley, Tim Vandermeersch, Geoffrey R. Hutchison. jcheminf, 3:33, 2011. [doi]

Confab - generation of diverse low energy conformersNoel M. O'Boyle, Tim Vandermeersch, Geoffrey R. Hutchison. jcheminf, 3(S-1):32, 2011. [doi]

De novo design of molecular wires with optimal properties for solar energy conversionNoel M. O'Boyle, Casey M. Campbell, Geoffrey R. Hutchison. jcheminf, 3(S-1):14, 2011. [doi]

Confab - Systematic generation of diverse low-energy conformersNoel M. O'Boyle, Tim Vandermeersch, Christopher J. Flynn, Anita R. Maguire, Geoffrey R. Hutchison. jcheminf, 3:8, 2011. [doi]

2006

The Blue Obelisk-Interoperability in Chemical InformaticsRajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Jörg K. Wegner, Egon L. Willighagen. jcisd, 46(3):991-998, 2006. [doi]

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