Articles with public access mandates - Jacob D DurrantLearn more
Not available anywhere: 1
De Novo Design by Fragment Growing and Docking
JD Durrant, RE Amaro
De novo Molecular Design, 125-142, 2013
Mandates: US National Institutes of Health
Available somewhere: 72
Molecular dynamics simulations and drug discovery
JD Durrant, JA McCammon
BMC biology 9, 1-9, 2011
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
BINANA: a novel algorithm for ligand-binding characterization
JD Durrant, JA McCammon
Journal of Molecular Graphics and Modelling 29 (6), 888-893, 2011
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Science Foundation, US National Institutes of Health
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
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health
Computational approaches to mapping allosteric pathways
VA Feher, JD Durrant, AT Van Wart, RE Amaro
Current opinion in structural biology 25, 98-103, 2014
Mandates: US National Institutes of Health
AutoGrow: a novel algorithm for protein inhibitor design
JD Durrant, RE Amaro, JA McCammon
Chemical biology & drug design 73 (2), 168-178, 2009
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Science Foundation, US National Institutes of Health
Computer-aided drug-discovery techniques that account for receptor flexibility
JD Durrant, JA McCammon
Current opinion in pharmacology 10 (6), 770-774, 2010
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
DeepFrag: a deep convolutional neural network for fragment-based lead optimization
H Green, DR Koes, JD Durrant
Chemical Science 12 (23), 8036-8047, 2021
Mandates: US National Institutes of Health
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
Mandates: US National Institutes of Health, Howard Hughes Medical Institute
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