D
David Ryan Koes
Researcher at University of Pittsburgh
Publications - 70
Citations - 4920
David Ryan Koes is an academic researcher from University of Pittsburgh. The author has contributed to research in topics: Convolutional neural network & Virtual screening. The author has an hindex of 23, co-authored 69 publications receiving 3244 citations. Previous affiliations of David Ryan Koes include Carnegie Mellon University & University of Pennsylvania.
Papers
More filters
Journal ArticleDOI
Improvements to the APBS biomolecular solvation software suite
Elizabeth Jurrus,Dave Engel,Keith T. Star,Kyle E. Monson,Juan Brandi,Lisa E. Felberg,David H. Brookes,Leighton Wilson,Jiahui Chen,Karina Liles,Minju Chun,Peter Li,David W. Gohara,Todd J. Dolinsky,Robert Konecny,David Ryan Koes,Jens Erik Nielsen,Teresa Head-Gordon,Weihua Geng,Robert Krasny,Guo-Wei Wei,Michael Holst,J. Andrew McCammon,Nathan A. Baker +23 more
TL;DR: The Adaptive Poisson-Boltzmann Solver (APBS) as mentioned in this paper was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications.
Journal ArticleDOI
Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise
TL;DR: A general methodology for designing an empirical scoring function and smina, a version of AutoDock Vina specially optimized to support high-throughput scoring and user-specified custom scoring functions are described.
Journal ArticleDOI
Improvements to the APBS biomolecular solvation software suite.
Elizabeth Jurrus,Dave Engel,Keith T. Star,Kyle E. Monson,Juan Brandi,Lisa E. Felberg,David H. Brookes,Leighton Wilson,Jiahui Chen,Karina Liles,Minju Chun,Peter Li,David W. Gohara,Todd J. Dolinsky,Robert Konecny,David Ryan Koes,Jens Erik Nielsen,Teresa Head-Gordon,Weihua Geng,Robert Krasny,Guo-Wei Wei,Michael Holst,J. Andrew McCammon,Nathan A. Baker +23 more
TL;DR: The Adaptive Poisson-Boltzmann Solver (APBS) as mentioned in this paper was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological and biomedical applications.
Journal ArticleDOI
Protein–Ligand Scoring with Convolutional Neural Networks
TL;DR: In this article, a CNN scoring function automatically learns the key features of protein-ligand interactions that correlate with binding, which can be used to discriminate between correct and incorrect binding poses and known binders and non-binders.
Journal ArticleDOI
ZINCPharmer: pharmacophore search of the ZINC database
TL;DR: ZINCPharmer is an online interface for searching the purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology, which enables the rapid and interactive search of Purchasable chemical space.