sean ekins

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Alex M. ClarkPresident, Molecular Materials InformaticsVerified email at molmatinf.com
Antony John Williams, 0000-0002-266...Center of Computational Toxicology and Exposure, Environmental Protection AgencyVerified email at epa.gov
Peter SwaanProfessor and Dean, College of Pharmacy, University of FloridaVerified email at rx.umaryland.edu
Barry BuninCollaborative Drug DiscoveryVerified email at collaborativedrug.com
Peter MadridVP, SRI BiosciencesVerified email at sri.com
Carolina Horta AndradeProfessor of Medicinal Chemistry, Faculty of Pharmacy, Universidade Federal de GoiasVerified email at ufg.br
Cheng ChangPfizerVerified email at pfizer.com
Valery TkachenkoPresident, Science Data ExpertsVerified email at sciencedataexperts.com
Robert C. ReynoldsResearch Professor, Department of Medicine, Division of Hematology Oncology, The University ofVerified email at uab.edu
Erin SchuetzSt Jude Children's Research HospitalVerified email at stjude.org
Malabika SarkerPresident - Sarker Research And Education LLCVerified email at sarkerresearchandeducation.com
Krishna DoleHead of Scientific Informatics, Collaborative Drug DiscoveryVerified email at collaborativedrug.com
Vlad KholodovychHigh Performance and Research Computing, Rutgers UniversityVerified email at rutgers.edu
Eugene MuratovUniversity of North CarolinaVerified email at email.unc.edu
Riccardi GiovannaPROFESSOR OF MICROBIOLOGYVerified email at unipv.it
Ellen L. BergAlto PredictVerified email at altopredict.com
Daniel MietchenFIZ Karlsruhe — Leibniz Institute for Information InfrastructureVerified email at fiz-karlsruhe.de
Lucy Jazmin MartinezUniversity of ArizonaVerified email at email.arizona.edu
Keith A HouckUS EPA, Center for Computational Toxicology and ExposureVerified email at epa.gov
Christopher SouthanUniversity of Edinburgh

sean ekins

Collaborations Pharmaceuticals, Inc.

Verified email at collaborationspharma.com - Homepage

drug discovery rare diseases neglected diseases machine learning


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In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling S Ekins, J Mestres, B Testa British journal of pharmacology 152 (1), 9-20, 2007	981	2007
In silico pharmacology for drug discovery: applications to targets and beyond S Ekins, J Mestres, B Testa British journal of pharmacology 152 (1), 21-37, 2007	540	2007
Exploiting machine learning for end-to-end drug discovery and development S Ekins, AC Puhl, KM Zorn, TR Lane, DP Russo, JJ Klein, AJ Hickey, ... Nature materials 18 (5), 435-441, 2019	532	2019
Progress in predicting human ADME parameters in silico S Ekins, CL Waller, PW Swaan, G Cruciani, SA Wrighton, JH Wikel Journal of pharmacological and toxicological methods 44 (1), 251-272, 2000	388	2000
Comparison of deep learning with multiple machine learning methods and metrics using diverse drug discovery data sets A Korotcov, V Tkachenko, DP Russo, S Ekins Molecular pharmaceutics 14 (12), 4462-4475, 2017	372	2017
Dual use of artificial-intelligence-powered drug discovery F Urbina, F Lentzos, C Invernizzi, S Ekins Nature machine intelligence 4 (3), 189-191, 2022	334	2022
In silico repositioning of approved drugs for rare and neglected diseases S Ekins, AJ Williams, MD Krasowski, JS Freundlich Drug discovery today 16 (7-8), 298-310, 2011	334	2011
Pathway mapping tools for analysis of high content data S Ekins, Y Nikolsky, A Bugrim, E Kirillov, T Nikolskaya High content screening: A powerful approach to systems cell biology and drug …, 2006	333	2006
Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel S Ekins, WJ Crumb, RD Sarazan, JH Wikel, SA Wrighton Journal of Pharmacology and Experimental Therapeutics 301 (2), 427-434, 2002	333	2002
Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites S Ekins, MJ de Groot, JP Jones Drug metabolism and disposition 29 (7), 936-944, 2001	326	2001
Present and future in vitro approaches for drug metabolism S Ekins, BJ Ring, J Grace, DJ McRobie-Belle, SA Wrighton Journal of pharmacological and toxicological methods 44 (1), 313-324, 2000	293	2000
The next era: deep learning in pharmaceutical research S Ekins Pharmaceutical research 33 (11), 2594-2603, 2016	272	2016
Design, synthesis, cytoselective toxicity, structure–activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells H Zhou, S Wu, S Zhai, A Liu, Y Sun, R Li, Y Zhang, S Ekins, PW Swaan, ... Journal of Medicinal Chemistry 51 (5), 1242-1251, 2008	260	2008
Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates S Ekins, RB Kim, BF Leake, AH Dantzig, EG Schuetz, LB Lan, K Yasuda, ... Molecular pharmacology 61 (5), 974-981, 2002	258	2002
Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity S Ekins, Y Nikolsky, T Nikolskaya Trends in pharmacological sciences 26 (4), 202-209, 2005	243	2005
Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein S Ekins, RB Kim, BF Leake, AH Dantzig, EG Schuetz, LB Lan, K Yasuda, ... Molecular pharmacology 61 (5), 964-973, 2002	238	2002
The role of CYP2B6 in human xenobiotic metabolism S EKINS, SA WRIGHTON Drug metabolism reviews 31 (3), 719-754, 1999	233	1999
Further characterization of the expression in liver and catalytic activity of CYP2B6 S Ekins, M Vandenbranden, BJ Ring, JS Gillespie, TJ Yang, HV Gelboin, ... Journal of Pharmacology and Experimental Therapeutics 286 (3), 1253-1259, 1998	224	1998
A pharmacophore for human pregnane X receptor ligands S Ekins, JA Erickson Drug Metabolism and Disposition 30 (1), 96-99, 2002	219	2002
A bibliometric review of drug repurposing NC Baker, S Ekins, AJ Williams, A Tropsha Drug discovery today 23 (3), 661-672, 2018	216	2018

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