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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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David R. Koes

4 results in David R. Koes

Theoretical and Computational Chemistry

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

1,268

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Theoretical and Computational Chemistry

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

502

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Theoretical and Computational Chemistry

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

1,337

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Biological and Medicinal Chemistry

3D Convolutional Neural Networks and a CrossDocked Dataset for Structure-Based Drug Design

Paul Francoeur, Tomohide Masuda, David R. Koes

1,431

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