Search

Categories

Biological and Medicinal Chemistry

(2)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(1)

Last 3 years

(3)

Keywords

Authors

David R. Koes

4 results in Authors: 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

44

Downloads

2

Citations

Theoretical and Computational Chemistry

Learning RMSD to Improve Protein-Ligand Scoring and Pose Selection

Rishal Aggarwal, David R. Koes

789

Downloads

5

Citations

Biological and Medicinal Chemistry

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

Paul Francoeur, Tomohide Masuda, David R. Koes

998

Downloads

Theoretical and Computational Chemistry

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

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

213

Downloads