Sean Ekins

Sean Ekins

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Sean Ekins

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Novel ketamine analogues cause a false positive phencyclidine immunoassay.

Ann Clin Biochem 2019 Sep 25;56(5):598-607. Epub 2019 Jun 25.

1 Department of Pathology, University of Pittsburgh School of Medicine, Pittsburgh, PA, USA.

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http://dx.doi.org/10.1177/0004563219858125DOI Listing
September 2019

Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.

Eur J Med Chem 2019 Sep 11;178:606-622. Epub 2019 Jun 11.

Bach Institute of Biochemistry, Research Center of Biotechnology of the Russian Academy of Sciences, Leninsky prospekt 33-2, Moscow, 119071, Russia. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2019.06.008DOI Listing
September 2019

Repurposing Quinacrine against Ebola Virus Infection .

Antimicrob Agents Chemother 2019 Sep 23;63(9). Epub 2019 Aug 23.

Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA

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http://dx.doi.org/10.1128/AAC.01142-19DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6709481PMC
September 2019

Repurposing Approved Drugs as Inhibitors of K7.1 and Na1.8 to Treat Pitt Hopkins Syndrome.

Pharm Res 2019 Jul 22;36(9):137. Epub 2019 Jul 22.

Icagen, Inc., 4222 Emperor Blvd, Durham, North Carolina, 27703, USA.

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http://dx.doi.org/10.1007/s11095-019-2671-yDOI Listing
July 2019

A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay.

Chem Biol Drug Des 2019 Jun 23;93(6):1021-1025. Epub 2018 Nov 23.

Bach Institute of Biochemistry, Research Center of Biotechnology of the Russian Academy of Sciences, Moscow, Russia.

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http://dx.doi.org/10.1111/cbdd.13427DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6533168PMC
June 2019

Transparency in Decision Modelling: What, Why, Who and How?

Pharmacoeconomics 2019 Jun 26. Epub 2019 Jun 26.

Adis International Limited, 5 The Warehouse Way, Northcote, 0627, Auckland, New Zealand.

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http://dx.doi.org/10.1007/s40273-019-00819-zDOI Listing
June 2019

New targets for HIV drug discovery.

Drug Discov Today 2019 05 15;24(5):1139-1147. Epub 2019 Mar 15.

Collaborations Pharmaceuticals, Inc., Main Campus Drive, Lab 3510, Raleigh, NC 27606, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2019.03.013DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6510608PMC
May 2019

The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro.

Pharm Res 2019 May 17;36(7):104. Epub 2019 May 17.

Collaborations Pharmaceuticals, Inc., Main Campus Drive, Lab 3510 Raleigh, North Carolina, 27606, USA.

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http://dx.doi.org/10.1007/s11095-019-2629-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6668022PMC
May 2019

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets.

Mol Pharm 2019 04 26;16(4):1620-1632. Epub 2019 Feb 26.

Collaborations Pharmaceuticals, Inc. , Main Campus Drive, Lab 3510 , Raleigh , North Carolina 27606 , United States.

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http://dx.doi.org/10.1021/acs.molpharmaceut.8b01297DOI Listing
April 2019

High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus.

Metallomics 2019 Mar;11(3):696-706

Department of Medicine, Division of Infectious Diseases, University of Alabama at Birmingham, BBRB 562, 845 19th St S, Birmingham, AL 35294, USA.

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http://dx.doi.org/10.1039/c8mt00342dDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6467072PMC
March 2019

Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches.

Mol Pharm 2019 02 10;16(2):898-906. Epub 2019 Jan 10.

Department of Anesthesiology , Duke University School of Medicine , Durham , North Carolina 27710 , United States.

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http://dx.doi.org/10.1021/acs.molpharmaceut.8b01214DOI Listing
February 2019

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads.

ACS Omega 2019 Jan 30;4(1):2353-2361. Epub 2019 Jan 30.

Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

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http://dx.doi.org/10.1021/acsomega.8b02948DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6356859PMC
January 2019

High Throughput and Computational Repurposing for Neglected Diseases.

Pharm Res 2018 Dec 17;36(2):27. Epub 2018 Dec 17.

Collaborations Pharmaceuticals Inc., 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina, 27606, USA.

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http://dx.doi.org/10.1007/s11095-018-2558-3DOI Listing
December 2018

The A-Z of Zika drug discovery.

Drug Discov Today 2018 11 20;23(11):1833-1847. Epub 2018 Jun 20.

LabMol - Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmacia, Universidade Federal de Goias - UFG, Goiânia, GO 74605-170, Brazil; Laboratory of Tropical Diseases - Prof. Dr. Luiz Jacintho da Silva, Department of Genetics, Evolution, Microbiology and Immunology, Institute of Biology, UNICAMP, Campinas, SP 13083-864, Brazil. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2018.06.014DOI Listing
November 2018

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

Mol Pharm 2018 10 26;15(10):4346-4360. Epub 2018 Apr 26.

Collaborations Pharmaceuticals, Inc. , Main Campus Drive, Lab 3510 , Raleigh , North Carolina 27606 , United States.

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http://dx.doi.org/10.1021/acs.molpharmaceut.8b00083DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6167198PMC
October 2018

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction.

Mol Pharm 2018 10 28;15(10):4361-4370. Epub 2018 Aug 28.

Collaborations Pharmaceuticals, Inc. , 840 Main Campus Drive, Lab 3510 , Raleigh , North Carolina 27606 , United States.

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http://pubs.acs.org/doi/10.1021/acs.molpharmaceut.8b00546
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http://dx.doi.org/10.1021/acs.molpharmaceut.8b00546DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6181119PMC
October 2018

Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates.

Mol Pharmacol 2018 09 8;94(3):1057-1068. Epub 2018 Jun 8.

Department of Physiology, College of Medicine, University of Arizona, Tucson, Arizona (P.J.S., S.H.W.); Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina (K.M.Z., S.E.); and Molecular Materials Informatics, Inc., Montreal, Quebec, Canada (A.M.C.)

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http://dx.doi.org/10.1124/mol.117.111443DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6070079PMC
September 2018

Doing it All - How Families are Reshaping Rare Disease Research.

Pharm Res 2018 Aug 16;35(10):192. Epub 2018 Aug 16.

Perlara PBC, 6000 Shoreline Ct, Suite 204, South San Francisco, California, 94080, USA.

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http://dx.doi.org/10.1007/s11095-018-2481-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6159905PMC
August 2018

Naïve Bayesian Models for Vero Cell Cytotoxicity.

Pharm Res 2018 Jun 29;35(9):170. Epub 2018 Jun 29.

Department of Pharmacology, Physiology and Neuroscience, and Medicine, Rutgers University-New Jersey Medical School, Medical Sciences Building, I-503, 185 South Orange Ave, Newark, NJ, 07103, USA.

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http://dx.doi.org/10.1007/s11095-018-2439-9DOI Listing
June 2018

A bibliometric review of drug repurposing.

Drug Discov Today 2018 03 9;23(3):661-672. Epub 2018 Jan 9.

Laboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, UNC Chapel Hill, Chapel Hill, NC 27599, USA; Kazan Federal University, Kazan 420008, Russia.

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http://dx.doi.org/10.1016/j.drudis.2018.01.018DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5963941PMC
March 2018

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.

Mol Pharm 2017 12 13;14(12):4462-4475. Epub 2017 Nov 13.

Collaborations Pharmaceuticals, Inc. , 840 Main Campus Drive, Lab 3510, Raleigh, North Carolina 27606, United States.

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http://dx.doi.org/10.1021/acs.molpharmaceut.7b00578DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5741413PMC
December 2017

Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity.

Biochem Biophys Res Commun 2017 10 21;492(4):643-651. Epub 2017 Mar 21.

LabMol, Faculty of Pharmacy, Universidade Federal de Goias, Goiânia, GO, 74605-170, Brazil. Electronic address:

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http://dx.doi.org/10.1016/j.bbrc.2017.03.070DOI Listing
October 2017

Addressing the Metabolic Stability of Antituberculars through Machine Learning.

ACS Med Chem Lett 2017 Oct 14;8(10):1099-1104. Epub 2017 Sep 14.

Department of Pharmacology, Physiology, and Neuroscience, Rutgers University-New Jersey Medical School, Newark, New Jersey 07103, United States.

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http://dx.doi.org/10.1021/acsmedchemlett.7b00299DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5642018PMC
October 2017

Ahead of Our Time: Collaboration in Modeling Then and Now.

Pharmacoeconomics 2017 09;35(9):975-976

Collaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, NC, 27606, USA.

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http://dx.doi.org/10.1007/s40273-017-0532-2DOI Listing
September 2017

Rosuvastatin and Atorvastatin Are Ligands of the Human Constitutive Androstane Receptor/Retinoid X Receptor Complex.

Drug Metab Dispos 2017 08 23;45(8):974-976. Epub 2017 May 23.

Centre for Functional Genomics and Bio-Chips, Institute of Biochemistry, Faculty of Medicine (T.R., M.H., D.R.), and Department of Biology, Biotechnical Faculty (V.H.), University of Ljubljana, Ljubljana, Slovenia; Department of Microbiology and Immunology, College of Medicine, Drexel University, Philadelphia, Pennsylvania (S.K.); Collaborations Pharmaceuticals, Inc., Fuquay Varina, North Carolina (S.E.)

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http://dx.doi.org/10.1124/dmd.117.075523DOI Listing
August 2017

The new alchemy: Online networking, data sharing and research activity distribution tools for scientists.

F1000Res 2017 3;6:1315. Epub 2017 Aug 3.

Collaborations Pharmaceuticals, Inc., Raleigh, NC, 27606, USA.

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http://dx.doi.org/10.12688/f1000research.12185.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5580431PMC
August 2017

α7-Nicotinic acetylcholine receptor inhibition by indinavir: implications for cognitive dysfunction in treated HIV disease.

AIDS 2017 05;31(8):1083-1089

aCollaborations Pharmaceuticals, Inc., Fuquay-Varina, North Carolina bLos Angeles BioMedical Research Institute cHarbor-UCLA Medical Center, Torrance dDepartment of Neurology, David Geffen School of Medicine, University of California, Los Angeles ePsychiatry Department, Los Angeles BioMedical Research Institute, Torrance fDepartment of Psychiatry and Biobehavioral Sciences, David Geffen School of Medicine, University of California, Los Angeles gPsychiatry Department, Harbor-UCLA Medical Center, Torrance, California, USA.

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http://Insights.ovid.com/crossref?an=00002030-201705150-0000
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http://dx.doi.org/10.1097/QAD.0000000000001488DOI Listing
May 2017

Raising awareness of the importance of funding for tuberculosis small-molecule research.

Drug Discov Today 2017 03 21;22(3):487-491. Epub 2016 Sep 21.

Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC 27526, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2016.09.012DOI Listing
March 2017

Learning from the past for TB drug discovery in the future.

Drug Discov Today 2017 03 4;22(3):534-545. Epub 2016 Oct 4.

Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC 27526, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2016.09.025DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5362327PMC
March 2017

Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB).

Drug Discov Today 2017 03 22;22(3):555-565. Epub 2016 Nov 22.

Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA.

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http://dx.doi.org/10.1016/j.drudis.2016.10.009DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5362323PMC
March 2017

Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Tuberculosis (Edinb) 2017 03 20;103:52-60. Epub 2017 Jan 20.

Department of Microbiology and Cell Biology, Indian Institute of Science, Bangalore, 560012, India; Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, 560064, India. Electronic address:

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http://dx.doi.org/10.1016/j.tube.2017.01.005DOI Listing
March 2017

A summary of some EU funded Tuberculosis drug discovery collaborations.

Authors:
Sean Ekins

Drug Discov Today 2017 03;22(3):479-480

Collaborations Pharmaceuticals, Inc., 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA.

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http://dx.doi.org/10.1016/j.drudis.2017.03.002DOI Listing
March 2017

Industrializing rare disease therapy discovery and development.

Authors:
Sean Ekins

Nat Biotechnol 2017 02;35(2):117-118

Collaborations Pharmaceuticals, Inc., Fuquay Varina, North Carolina, USA; Phoenix Nest, Brooklyn, New York, USA; and Hereditary Neuropathy Foundation, New York, New York, USA.

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http://dx.doi.org/10.1038/nbt.3787DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5320585PMC
February 2017

Enabling Anyone to Translate Clinically Relevant Ideas to Therapies.

Pharm Res 2017 01 12;34(1):1-6. Epub 2016 Sep 12.

Department of Neurology, Los Angeles Biomedical Research Institute, Torrance, California, 90502, USA.

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http://dx.doi.org/10.1007/s11095-016-2039-5DOI Listing
January 2017

The Next Era: Deep Learning in Pharmaceutical Research.

Authors:
Sean Ekins

Pharm Res 2016 11 6;33(11):2594-603. Epub 2016 Sep 6.

Collaborations Pharmaceuticals, Inc, 5616 Hilltop Needmore Road, Fuquay-Varina, North Carolina, 27526, USA.

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http://dx.doi.org/10.1007/s11095-016-2029-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5042864PMC
November 2016

OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery.

PLoS Negl Trop Dis 2016 Oct 20;10(10):e0005023. Epub 2016 Oct 20.

LabMol Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Fedral de Goiás, Goiânia, Goiás, Brazil.

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http://dx.doi.org/10.1371/journal.pntd.0005023DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5072634PMC
October 2016

Lack of Influence of Substrate on Ligand Interaction with the Human Multidrug and Toxin Extruder, MATE1.

Mol Pharmacol 2016 09 14;90(3):254-64. Epub 2016 Jul 14.

Department of Physiology, College of Medicine, University of Arizona, Tucson, Arizona (L.J.M.-G., M.M., S.H.W.); and Collaborations in Chemistry, Fuquay-Varina, North Carolina (S.E.)

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http://dx.doi.org/10.1124/mol.116.105056DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4998666PMC
September 2016

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015).

J Chem Inf Model 2016 07 1;56(7):1332-43. Epub 2016 Jul 1.

Department of Pharmacology, Physiology and Neuroscience, Rutgers University-New Jersey Medical School , Newark, New Jersey 07103, United States.

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http://dx.doi.org/10.1021/acs.jcim.6b00004DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4962118PMC
July 2016

Kelch Domain of Gigaxonin Interacts with Intermediate Filament Proteins Affected in Giant Axonal Neuropathy.

PLoS One 2015 13;10(10):e0140157. Epub 2015 Oct 13.

Project A.L.S./Jenifer Estess Laboratory for Stem Cell Research, New York, New York, United States of America; Center for Motor Neuron Biology and Disease, Columbia University Medical Center, New York, New York, United States of America; Departments of Pathology and Cell Biology, Neurology, and Neuroscience, Columbia University Medical Center, New York, New York, United States of America; Columbia Stem Cell Initiative, Columbia University Medical Center, New York, New York, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0140157PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4604155PMC
June 2016

Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

PLoS One 2015 30;10(10):e0141076. Epub 2015 Oct 30.

Departments of Pharmacology & Physiology and Medicine, Center for Emerging and Reemerging Pathogens, Rutgers University-New Jersey Medical School, 185 South Orange Avenue, Newark, NJ, 07103, United States of America.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0141076PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4627656PMC
June 2016

Open drug discovery for the Zika virus.

F1000Res 2016 9;5:150. Epub 2016 Feb 9.

LabMol - Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias, Goiânia, Brazil.

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http://dx.doi.org/10.12688/f1000research.8013.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4841202PMC
May 2016

Incentives for Starting Small Companies Focused on Rare and Neglected Diseases.

Pharm Res 2016 Apr 14;33(4):809-15. Epub 2015 Dec 14.

Phoenix Nest, Inc., P.O. BOX 150057, Brooklyn, New York, 11215, USA.

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http://dx.doi.org/10.1007/s11095-015-1841-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4777685PMC
April 2016

Progress in computational toxicology.

Authors:
Sean Ekins

J Pharmacol Toxicol Methods 2014 Mar-Apr;69(2):115-40. Epub 2013 Dec 20.

Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC 27526, USA; Department of Pharmaceutical Sciences, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA; Department of Pharmacology, Rutgers University-Robert Wood Johnson Medical School, 675 Hoes Lane, Piscataway, NJ 08854, USA; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, NC 27599-7355, USA. Electronic address:

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http://dx.doi.org/10.1016/j.vascn.2013.12.003DOI Listing
March 2016

Illustrating and homology modeling the proteins of the Zika virus.

F1000Res 2016 3;5:275. Epub 2016 Mar 3.

LabMol - Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias, GO, Brazil.

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http://dx.doi.org/10.12688/f1000research.8213.2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5040154PMC
March 2016

Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data.

Pharm Res 2016 Feb 28;33(2):433-49. Epub 2015 Sep 28.

Division of Infectious Disease, Department of Medicine, and the Ruy V. Lourenço Center for the Study of Emerging and Re-emerging Pathogens, Rutgers University-New Jersey Medical School, Newark, New Jersey, 07103, USA.

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http://dx.doi.org/10.1007/s11095-015-1800-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4712113PMC
February 2016

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses.

J Chem Inf Model 2016 Feb 19;56(2):275-85. Epub 2016 Jan 19.

Collaborative Drug Discovery, Inc. , 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States.

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http://dx.doi.org/10.1021/acs.jcim.5b00555DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4764945PMC
February 2016

Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods.

Pharm Res 2016 Jan 27;33(1):194-205. Epub 2015 Aug 27.

Collaborative Drug Discovery, Inc., 1633 Bayshore Highway Suite 342, Burlingame, California, 94010, USA.

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http://dx.doi.org/10.1007/s11095-015-1779-yDOI Listing
January 2016

Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies.

J Comput Aided Mol Des 2015 Dec 17;29(12):1073-86. Epub 2015 Dec 17.

Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA.

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http://dx.doi.org/10.1007/s10822-015-9888-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4696763PMC
December 2015

Shedding Light on Synergistic Chemical Genetic Connections with Machine Learning.

Cell Syst 2015 Dec 23;1(6):377-9. Epub 2015 Dec 23.

Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, San Diego, CA 92093, USA.

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http://dx.doi.org/10.1016/j.cels.2015.12.005DOI Listing
December 2015

Making Transporter Models for Drug-Drug Interaction Prediction Mobile.

Drug Metab Dispos 2015 Oct 21;43(10):1642-5. Epub 2015 Jul 21.

Collaborations Pharmaceuticals, Inc., and Collaborations in Chemistry, Fuquay-Varina, North Carolina (S.E.); Collaborative Drug Discovery, Burlingame, California (S.E.); Molecular Materials Informatics, Inc., Montreal, Quebec, Canada (A.M.C.); and Department of Physiology, University of Arizona, Tucson, Arizona (S.H.W.).

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http://dx.doi.org/10.1124/dmd.115.064956DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4576675PMC
October 2015

Finding small molecules for the 'next Ebola'.

F1000Res 2015 27;4:58. Epub 2015 Feb 27.

Center for Infectious Diseases and Emergency Readiness, University of California at Berkeley, 1918 University Ave, Berkeley, CA, 94704, USA.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4406187PMC
http://dx.doi.org/10.12688/f1000research.6181.2DOI Listing
August 2015

In silico methods for predicting drug-drug interactions with cytochrome P-450s, transporters and beyond.

Adv Drug Deliv Rev 2015 Jun 19;86:46-60. Epub 2015 Mar 19.

Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA. Electronic address:

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http://dx.doi.org/10.1016/j.addr.2015.03.006DOI Listing
June 2015

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets.

J Chem Inf Model 2015 Jun 3;55(6):1231-45. Epub 2015 Jun 3.

‡Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States.

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http://dx.doi.org/10.1021/acs.jcim.5b00143DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4478615PMC
June 2015

Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.

J Chem Inf Model 2015 Jun 3;55(6):1246-60. Epub 2015 Jun 3.

‡Collaborations Pharmaceuticals, Inc., 5616 Hilltop Needmore Road, Fuquay-Varina, North Carolina 27526, United States.

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http://dx.doi.org/10.1021/acs.jcim.5b00144DOI Listing
June 2015

Evolution of a thienopyrimidine antitubercular relying on medicinal chemistry and metabolomics insights.

Tetrahedron Lett 2015 Jun;56(23):3246-3250

Department of Medicine and the Ruy V. Lourenço Center for the Study of Emerging and Reemerging Pathogens, Rutgers University-New Jersey Medical School, Newark, NJ, USA. ; Department of Pharmacology & Physiology, Rutgers University-New Jersey Medical School, Newark, NJ, USA.

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http://dx.doi.org/10.1016/j.tetlet.2015.02.129DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4527344PMC
June 2015

Parallel worlds of public and commercial bioactive chemistry data.

J Med Chem 2015 Mar 4;58(5):2068-76. Epub 2014 Dec 4.

Christopher A. Lipinski, Ph.D., LLC , 10 Connshire Drive, Waterford, Connecticut 06385-4122, United States.

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http://dx.doi.org/10.1021/jm5011308DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4360371PMC
March 2015

Targeting Mycobacterium tuberculosis topoisomerase I by small-molecule inhibitors.

Antimicrob Agents Chemother 2015 Mar 22;59(3):1549-57. Epub 2014 Dec 22.

Department of Microbiology and Cell Biology, Indian Institute of Science, Bangalore, India Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India

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http://dx.doi.org/10.1128/AAC.04516-14DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325804PMC
March 2015

A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA.

J Chem Inf Model 2015 Mar 17;55(3):645-59. Epub 2015 Feb 17.

†Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, California 92037, United States.

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http://dx.doi.org/10.1021/ci500672vDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4386068PMC
March 2015

FDA approved drugs as potential Ebola treatments.

F1000Res 2015 19;4:48. Epub 2015 Feb 19.

Center for Infectious Diseases and Emergency Readiness, University of California at Berkeley, 1918 University Ave, Berkeley, CA, 94704, USA.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4358410PMC
http://dx.doi.org/10.12688/f1000research.6164.2DOI Listing
March 2015

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data.

J Cheminform 2015 22;7. Epub 2015 Mar 22.

Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526 USA ; Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010 USA.

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http://dx.doi.org/10.1186/s13321-015-0057-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4369291PMC
March 2015

Databases and collaboration require standards for human stem cell research.

Drug Discov Today 2015 Feb 25;20(2):247-54. Epub 2014 Oct 25.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC 27526, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2014.10.006DOI Listing
February 2015

A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus.

F1000Res 2014 14;3:277. Epub 2014 Nov 14.

Center for Infectious Diseases and Emerging Readiness, University of California, Berkeley, CA, 94720, USA.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4304229PMC
http://dx.doi.org/10.12688/f1000research.5741.2DOI Listing
February 2015

Collaboration for rare disease drug discovery research.

F1000Res 2014 31;3:261. Epub 2014 Oct 31.

Collaborative Drug Discovery, Inc., Burlingame, CA, 94010, USA ; Collaborations in Chemistry, Fuquay Varina, NC, 27526, USA ; Phoenix Nest Inc., Brooklyn, NY, 11215, USA ; Hereditary Neuropathy Foundation, New York, NY, 10016, USA ; Hannah's Hope Fund, Rexford, NY, NY 12148, USA.

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http://dx.doi.org/10.12688/f1000research.5564.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4314660PMC
February 2015

Small molecules with antiviral activity against the Ebola virus.

F1000Res 2015 9;4:38. Epub 2015 Feb 9.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA, 94010, USA ; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay Varina, NC, 27526, USA.

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http://dx.doi.org/10.12688/f1000research.6120.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4335594PMC
February 2015

Quantitative NTCP pharmacophore and lack of association between DILI and NTCP Inhibition.

Eur J Pharm Sci 2015 Jan 16;66:1-9. Epub 2014 Sep 16.

Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, MD 21201, USA. Electronic address:

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http://dx.doi.org/10.1016/j.ejps.2014.09.005DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4362924PMC
January 2015

A substrate pharmacophore for the human sodium taurocholate co-transporting polypeptide.

Int J Pharm 2015 Jan 13;478(1):88-95. Epub 2014 Nov 13.

Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, Maryland 21201, USA. Electronic address:

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http://dx.doi.org/10.1016/j.ijpharm.2014.11.022DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4430447PMC
January 2015

Collecting rare diseases.

Authors:
Sean Ekins

F1000Res 2014 31;3:260. Epub 2014 Oct 31.

Collaborations in Chemistry, Fuquay Varina, NC, 27526, USA ; Collaborative Drug Discovery, Burlingame, CA, 94010, USA ; Phoenix Nest, Brooklyn, NY, 11215, USA ; Hereditary Neuropathy Foundation, New York, NY, 10016, USA ; Hannah's Hope Fund, Rexford, NY, 12148, USA.

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http://dx.doi.org/10.12688/f1000research.5577.1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4288410PMC
January 2015

Hacking into the granuloma: could antibody antibiotic conjugates be developed for TB?

Authors:
Sean Ekins

Tuberculosis (Edinb) 2014 Dec 23;94(6):715-6. Epub 2014 Sep 23.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA. Electronic address:

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http://dx.doi.org/10.1016/j.tube.2014.08.009DOI Listing
December 2014

Bigger data, collaborative tools and the future of predictive drug discovery.

J Comput Aided Mol Des 2014 Oct 19;28(10):997-1008. Epub 2014 Jun 19.

Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC, 27526, USA,

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http://dx.doi.org/10.1007/s10822-014-9762-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4198464PMC
October 2014

Computational prediction and validation of an expert's evaluation of chemical probes.

J Chem Inf Model 2014 Oct 7;54(10):2996-3004. Epub 2014 Oct 7.

Collaborative Drug Discovery, Inc. , 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States.

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http://dx.doi.org/10.1021/ci500445uDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4955571PMC
October 2014

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0.

J Cheminform 2014 4;6:38. Epub 2014 Aug 4.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame 94010, CA, USA ; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina 27526, NC, USA.

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http://dx.doi.org/10.1186/s13321-014-0038-2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4190048PMC
October 2014

Minding the gaps in tuberculosis research.

Drug Discov Today 2014 Sep 30;19(9):1279-82. Epub 2014 Jun 30.

Department of Pharmacology & Physiology, Rutgers University - New Jersey Medical School, 185 South Orange Avenue, Newark, NJ 07103, USA; Department of Medicine, Center for Emerging and Reemerging Pathogens, Rutgers University - New Jersey Medical School, 185 South Orange Avenue, Newark, NJ 07103, USA. Electronic address:

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http://dx.doi.org/10.1016/j.drudis.2014.06.022DOI Listing
September 2014

Ten simple rules of live tweeting at scientific conferences.

PLoS Comput Biol 2014 Aug 21;10(8):e1003789. Epub 2014 Aug 21.

Perlstein Lab, San Francisco, California, United States of America.

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http://dx.doi.org/10.1371/journal.pcbi.1003789DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4140634PMC
August 2014

Recommendations to enable drug development for inherited neuropathies: Charcot-Marie-Tooth and Giant Axonal Neuropathy.

F1000Res 2014 3;3:83. Epub 2014 Apr 3.

Hannah's Hope Fund, Rexford, NY, 12148, USA ; BioGAN Therapeutics, Rexford, NY, 12148, USA ; Hereditary Neuropathy Foundation, New York, NY, 10016, USA ; Arnold Consultancy & Technology LLC, New York, NY, 10023, USA ; Collaborations in Chemistry, Fuquay Varina, NC27526, USA ; Department of Pharmaceutical Sciences, University of Maryland, Baltimore, MD, 21201, USA ; Department of Pharmacology, Rutgers-Robert Wood Johnson Medical School, Piscataway, NJ, 08854, USA ; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, 27599-7355, USA.

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http://dx.doi.org/10.12688/f1000research.3751.2DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4023663PMC
July 2014

Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for Mycobacterium tuberculosis.

J Chem Inf Model 2014 Jul 17;54(7):2157-65. Epub 2014 Jul 17.

Collaborations in Chemistry , 5616 Hilltop Needmore Road, Fuquay-Varina, North Carolina 27526, United States.

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http://dx.doi.org/10.1021/ci500264rDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4951206PMC
July 2014

Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays.

J Cheminform 2014 10;6:22. Epub 2014 May 10.

Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA.

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http://dx.doi.org/10.1186/1758-2946-6-22DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4029917PMC
May 2014

Inhibition of Mycobacterium tuberculosis topoisomerase I by m-AMSA, a eukaryotic type II topoisomerase poison.

Biochem Biophys Res Commun 2014 Apr 15;446(4):916-20. Epub 2014 Mar 15.

Department of Microbiology and Cell Biology, Indian Institute of Science, Bangalore 560012, India; Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India. Electronic address:

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http://dx.doi.org/10.1016/j.bbrc.2014.03.029DOI Listing
April 2014

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis.

J Chem Inf Model 2014 Apr 3;54(4):1070-82. Epub 2014 Apr 3.

Collaborative Drug Discovery , 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States.

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http://dx.doi.org/10.1021/ci500077vDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4004261PMC
April 2014

No activation of human pregnane X receptor by hyperforin-related phloroglucinols.

J Pharmacol Exp Ther 2014 Mar 20;348(3):393-400. Epub 2013 Nov 20.

Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology, Stuttgart, Germany (B.A.K., U.M.Z.); University of Tübingen, Tübingen, Germany (B.A.K., U.M.Z.); Collaborations in Chemistry, Fuquay-Varina, North Carolina (S.E.); Department of Pharmaceutical Sciences, University of Maryland, Baltimore, Maryland (S.E.); Department of Pharmacology, Rutgers University-Robert Wood Johnson Medical School, Piscataway, New Jersey (S.E.); Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina (S.E.); Molecular and Clinical Pharmacy, Friedrich-Alexander University, Erlangen-Nuremberg, Germany (K.L.); Department of Surgery, Grosshadern Hospital, Ludwig-Maximilians University, Munich, Germany (W.E.T.); and Institute of Pharmacology and Toxicology, Interfaculty Centre for Pharmacogenomics and Drug Research, University of Tübingen, Tübingen, Germany (C.H.).

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http://dx.doi.org/10.1124/jpet.113.209916DOI Listing
March 2014

Curing TB with open science.

Tuberculosis (Edinb) 2014 Mar 24;94(2):183-5. Epub 2013 Oct 24.

Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC 27587, USA.

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http://dx.doi.org/10.1016/j.tube.2013.10.002DOI Listing
March 2014

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis.

Tuberculosis (Edinb) 2014 Mar 19;94(2):162-9. Epub 2013 Dec 19.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94010, USA.

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http://dx.doi.org/10.1016/j.tube.2013.12.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4394018PMC
March 2014

Combining computational methods for hit to lead optimization in Mycobacterium tuberculosis drug discovery.

Pharm Res 2014 Feb 17;31(2):414-35. Epub 2013 Oct 17.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, California, 94010, USA,

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http://dx.doi.org/10.1007/s11095-013-1172-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3946937PMC
February 2014

Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation.

J Chem Inf Model 2013 Nov 30;53(11):3054-63. Epub 2013 Oct 30.

Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States.

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http://pubs.acs.org/doi/10.1021/ci400480s
Publisher Site
http://dx.doi.org/10.1021/ci400480sDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3910492PMC
November 2013