David R. Koes, Ph.D.
Affiliations: | 2009 | Carnegie Mellon University, Pittsburgh, PA |
Area:
Computer ScienceGoogle:
"David Koes"Parents
Sign in to add mentor| Seth C. Goldstein | grad student | 2009 | Carnegie Mellon | |
| (Towards a more principled compiler: Register allocation and instruction selection revisited.) | ||||
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Publications
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| Francoeur PG, Masuda T, Sunseri J, et al. (2020) Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design. Journal of Chemical Information and Modeling |
| Sunseri J, Koes DR. (2020) libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning Applications. Journal of Chemical Information and Modeling |
| McDermott L, Koes D, Mohammed S, et al. (2019) GAC inhibitors with a 4-hydroxypiperidine spacer: Requirements for potency. Bioorganic & Medicinal Chemistry Letters. 126632 |
| Chen L, Cruz A, Ramsey S, et al. (2019) Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening. Plos One. 14: e0220113 |
| Sunseri J, King JE, Francoeur PG, et al. (2018) Convolutional neural network scoring and minimization in the D3R 2017 community challenge. Journal of Computer-Aided Molecular Design |
| Hochuli J, Helbling A, Skaist T, et al. (2018) Visualizing convolutional neural network protein-ligand scoring. Journal of Molecular Graphics & Modelling. 84: 96-108 |
| Gau D, Lewis T, Mcdermott L, et al. (2017) Structure-based virtual screening identifies small molecule inhibitor of the profilin1-actin interaction. The Journal of Biological Chemistry |
| Koes DR, Dömling A, Camacho CJ. (2017) AnchorQuery: Rapid online virtual screening for small-molecule protein-protein interaction inhibitors. Protein Science : a Publication of the Protein Society |
| Jurrus E, Engel D, Star K, et al. (2017) Improvements to the APBS biomolecular solvation software suite. Protein Science : a Publication of the Protein Society |
| Ragoza M, Hochuli J, Idrobo E, et al. (2017) Protein–Ligand Scoring with Convolutional Neural Networks Journal of Chemical Information and Modeling. 57: 942-957 |