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Jacob D Durrant
Jacob D Durrant
Email verificata su pitt.edu - Home page
Titolo
Citata da
Citata da
Anno
Molecular dynamics simulations and drug discovery
JD Durrant, JA McCammon
BMC biology 9, 1-9, 2011
15072011
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
3942011
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
2692010
BINANA: a novel algorithm for ligand-binding characterization
JD Durrant, JA McCammon
Journal of Molecular Graphics and Modelling 29 (6), 888-893, 2011
2552011
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
2452014
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
2372016
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
2352011
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
1862014
Computational approaches to mapping allosteric pathways
VA Feher, JD Durrant, AT Van Wart, RE Amaro
Current opinion in structural biology 25, 98-103, 2014
1472014
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
1392020
AutoGrow: a novel algorithm for protein inhibitor design
JD Durrant, RE Amaro, JA McCammon
Chemical biology & drug design 73 (2), 168-178, 2009
1262009
Computer-aided drug-discovery techniques that account for receptor flexibility
JD Durrant, JA McCammon
Current opinion in pharmacology 10 (6), 770-774, 2010
1062010
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
1052010
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
1042020
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
902020
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
892020
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
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
862011
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
PJ Ropp, JO Spiegel, JL Walker, H Green, GA Morales, KA Milliken, ...
Journal of cheminformatics 11, 1-13, 2019
792019
DeepFrag: a deep convolutional neural network for fragment-based lead optimization
H Green, DR Koes, JD Durrant
Chemical Science 12 (23), 8036-8047, 2021
732021
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