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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Andrew McNutt

5 results in Authors: Andrew McNutt

Biological and Medicinal Chemistry

Improving ΔΔG predictions with a multi-task convolutional Siamese Network

Andrew McNutt, David Koes

Version 1 posted 14 December 2021

677

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Theoretical and Computational Chemistry

Conformer Generation for Structure Based Drug Design: How Many and How Good?

Andrew McNutt, Fatimah Bisiriyu, Sophia Song, Ananya Vyas, Geoffrey Hutchison, David Koes

Version 1 posted 07 August 2023

469

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Theoretical and Computational Chemistry

GNINA 1.0: Molecular Docking with Deep Learning

Andrew McNutt, Paul Francoeur, Rishal Aggarwal, Tomohide Masuda, Rocco Meli, Matthew Ragoza, Jocelyn Sunseri, David Koes

Version 1 posted 18 January 2021

3,017

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Theoretical and Computational Chemistry

Open-ComBind: Harnessing unlabeled data for improved binding pose prediction

Andrew McNutt, David Koes

Version 1 posted 06 September 2023

258

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Theoretical and Computational Chemistry

Condensing Molecular Docking CNNs via Knowledge Distillation

Andrew McNutt, Yanjing Li, Paul Francoeur, David Koes

Version 1 posted 29 March 2024

364

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