Molecular dynamics simulations and drug discovery JD Durrant, JA McCammon BMC biology 9, 1-9, 2011 | 1377 | 2011 |
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 | 371 | 2011 |
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 | 254 | 2010 |
BINANA: a novel algorithm for ligand-binding characterization JD Durrant, JA McCammon Journal of Molecular Graphics and Modelling 29 (6), 888-893, 2011 | 246 | 2011 |
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 | 233 | 2014 |
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 | 227 | 2011 |
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 | 216 | 2016 |
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 | 169 | 2014 |
Computational approaches to mapping allosteric pathways VA Feher, JD Durrant, AT Van Wart, RE Amaro Current opinion in structural biology 25, 98-103, 2014 | 144 | 2014 |
AutoGrow: a novel algorithm for protein inhibitor design JD Durrant, RE Amaro, JA McCammon Chemical biology & drug design 73 (2), 168-178, 2009 | 122 | 2009 |
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 | 110 | 2020 |
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 | 104 | 2010 |
Computer-aided drug-discovery techniques that account for receptor flexibility JD Durrant, JA McCammon Current opinion in pharmacology 10 (6), 770-774, 2010 | 103 | 2010 |
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 | 97 | 2020 |
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 | 89 | 2010 |
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 | 83 | 2011 |
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 | 79 | 2020 |
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 | 74 | 2020 |
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 | 70 | 2013 |
Machine‐learning techniques applied to antibacterial drug discovery JD Durrant, RE Amaro Chemical biology & drug design 85 (1), 14-21, 2015 | 69 | 2015 |