David Koes
Cited by
Cited by
Improvements to the APBS biomolecular solvation software suite
E Jurrus, D Engel, K Star, K Monson, J Brandi, LE Felberg, DH Brookes, ...
Protein Science 27 (1), 112-128, 2018
Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise
DR Koes, MP Baumgartner, CJ Camacho
Journal of chemical information and modeling 53 (8), 1893-1904, 2013
Protein–ligand scoring with convolutional neural networks
M Ragoza, J Hochuli, E Idrobo, J Sunseri, DR Koes
Journal of chemical information and modeling 57 (4), 942-957, 2017
ZINCPharmer: pharmacophore search of the ZINC database
DR Koes, CJ Camacho
Nucleic acids research 40 (W1), W409-W414, 2012
GNINA 1.0: molecular docking with deep learning
AT McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ...
Journal of cheminformatics 13 (1), 43, 2021
3Dmol. js: molecular visualization with WebGL
N Rego, D Koes
Bioinformatics 31 (8), 1322-1324, 2015
Pharmit: interactive exploration of chemical space
J Sunseri, DR Koes
Nucleic acids research 44 (W1), W442-W448, 2016
Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening
L Chen, A Cruz, S Ramsey, CJ Dickson, JS Duca, V Hornak, DR Koes, ...
PloS one 14 (8), e0220113, 2019
Three-dimensional convolutional neural networks and a cross-docked data set for structure-based drug design
PG Francoeur, T Masuda, J Sunseri, A Jia, RB Iovanisci, I Snyder, ...
Journal of chemical information and modeling 60 (9), 4200-4215, 2020
Pharmer: efficient and exact pharmacophore search
DR Koes, CJ Camacho
Journal of chemical information and modeling 51 (6), 1307-1314, 2011
Enabling large-scale design, synthesis and validation of small molecule protein-protein antagonists
D Koes, K Khoury, Y Huang, W Wang, M Bista, GM Popowicz, S Wolf, ...
PloS one 7 (3), e32839, 2012
Open source molecular modeling
S Pirhadi, J Sunseri, DR Koes
Journal of Molecular Graphics and Modelling 69, 127-143, 2016
Generating 3D molecules conditional on receptor binding sites with deep generative models
M Ragoza, T Masuda, DR Koes
Chemical science 13 (9), 2701-2713, 2022
PocketQuery: protein–protein interaction inhibitor starting points from protein–protein interaction structure
DR Koes, CJ Camacho
Nucleic acids research 40 (W1), W387-W392, 2012
Visualizing convolutional neural network protein-ligand scoring
J Hochuli, A Helbling, T Skaist, M Ragoza, DR Koes
Journal of Molecular Graphics and Modelling 84, 96-108, 2018
Small-molecule inhibitor starting points learned from protein–protein interaction inhibitor structure
DR Koes, CJ Camacho
Bioinformatics 28 (6), 784-791, 2012
Precise omnidirectional camera calibration
D Strelow, J Mishler, D Koes, S Singh
Proceedings of the 2001 IEEE Computer Society Conference on Computer Vision …, 2001
Exhaustive fluorine scanning towards potent p53-Mdm2 antagonists
Y Huang, S Wolf, D Koes, GM Popowicz, CJ Camacho, TA Holak, ...
ChemMedChem 7 (1), 49, 2012
A pyrazolopyran derivative preferentially inhibits the activity of human cytosolic serine hydroxymethyltransferase and induces cell death in lung cancer cells
M Marani, A Paone, A Fiascarelli, A Macone, M Gargano, S Rinaldo, ...
Oncotarget 7 (4), 4570, 2016
DeepFrag: a deep convolutional neural network for fragment-based lead optimization
H Green, DR Koes, JD Durrant
Chemical Science 12 (23), 8036-8047, 2021
The system can't perform the operation now. Try again later.
Articles 1–20