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Jacob D Durrant
Jacob D Durrant
Verified email at pitt.edu - Homepage
Title
Cited by
Cited by
Year
Molecular dynamics simulations and drug discovery
JD Durrant, JA McCammon
BMC biology 9, 1-9, 2011
13962011
NNScore 2.0: a neural-network receptor–ligand scoring function
JD Durrant, JA McCammon
Journal of chemical information and modeling 51 (11), 2897-2903, 2011
3782011
NNScore: a neural-network-based scoring function for the characterization of protein− ligand complexes
JD Durrant, JA McCammon
Journal of chemical information and modeling 50 (10), 1865-1871, 2010
2602010
BINANA: a novel algorithm for ligand-binding characterization
JD Durrant, JA McCammon
Journal of Molecular Graphics and Modelling 29 (6), 888-893, 2011
2482011
POVME 2.0: an enhanced tool for determining pocket shape and volume characteristics
JD Durrant, L Votapka, J Sørensen, RE Amaro
Journal of chemical theory and computation 10 (11), 5047-5056, 2014
2392014
POVME: an algorithm for measuring binding-pocket volumes
JD Durrant, CAF de Oliveira, JA McCammon
Journal of Molecular Graphics and Modelling 29 (5), 773-776, 2011
2302011
Emerging computational methods for the rational discovery of allosteric drugs
JR Wagner, CT Lee, JD Durrant, RD Malmstrom, VA Feher, RE Amaro
Chemical reviews 116 (11), 6370-6390, 2016
2212016
Weighted implementation of suboptimal paths (WISP): an optimized algorithm and tool for dynamical network analysis
AT Van Wart, J Durrant, L Votapka, RE Amaro
Journal of chemical theory and computation 10 (2), 511-517, 2014
1702014
Computational approaches to mapping allosteric pathways
VA Feher, JD Durrant, AT Van Wart, RE Amaro
Current opinion in structural biology 25, 98-103, 2014
1442014
AutoGrow: a novel algorithm for protein inhibitor design
JD Durrant, RE Amaro, JA McCammon
Chemical biology & drug design 73 (2), 168-178, 2009
1222009
AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
JO Spiegel, JD Durrant
Journal of cheminformatics 12, 1-16, 2020
1172020
A multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homology
JD Durrant, RE Amaro, L Xie, MD Urbaniak, MAJ Ferguson, ...
PLoS computational biology 6 (1), e1000648, 2010
1042010
Computer-aided drug-discovery techniques that account for receptor flexibility
JD Durrant, JA McCammon
Current opinion in pharmacology 10 (6), 770-774, 2010
1032010
Mesoscale all-atom influenza virus simulations suggest new substrate binding mechanism
JD Durrant, SE Kochanek, L Casalino, PU Ieong, AC Dommer, RE Amaro
ACS central science 6 (2), 189-196, 2020
992020
Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1
JD Durrant, L Hall, RV Swift, M Landon, A Schnaufer, RE Amaro
PLoS neglected tropical diseases 4 (8), e803, 2010
892010
ProteinVR: Web-based molecular visualization in virtual reality
KC Cassidy, J Šefčík, Y Raghav, A Chang, JD Durrant
PLoS computational biology 16 (3), e1007747, 2020
842020
HBonanza: a computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis
JD Durrant, JA McCammon
Journal of Molecular Graphics and Modelling 31, 5-9, 2011
842011
Webina: an open-source library and web app that runs AutoDock Vina entirely in the web browser
Y Kochnev, E Hellemann, KC Cassidy, JD Durrant
Bioinformatics 36 (16), 4513-4515, 2020
782020
Machine‐learning techniques applied to antibacterial drug discovery
JD Durrant, RE Amaro
Chemical biology & drug design 85 (1), 14-21, 2015
702015
AutoGrow 3.0: an improved algorithm for chemically tractable, semi-automated protein inhibitor design
JD Durrant, S Lindert, JA McCammon
Journal of Molecular Graphics and Modelling 44, 104-112, 2013
702013
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