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

Sean Ekins; Peter B. Madrid; Malabika Sarker; Shao-Gang Li; Nisha Mittal; Pradeep Kumar; Xin Wang; Thomas P. Stratton; Matthew Zimmerman; Carolyn Talcott; Pauline Bourbon; Mike Travers; Maneesh Yadav; Joel S. Freundlich

doi:10.1371/journal.pone.0141076

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Open Access

Peer-reviewed

Research Article

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

Sean Ekins ,

Contributed equally to this work with: Sean Ekins, Peter B. Madrid, Joel S. Freundlich

* E-mail: ekinssean@yahoo.com (SE); peter.madrid@sri.com (PBM); freundjs@rutgers.edu (JSF)

Affiliations Collaborative Drug Discovery Inc., 1633 Bayshore Highway, Suite 342, Burlingame, CA, 94010, United States of America, Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC, 27526, United States of America
⨯
Peter B. Madrid ,

Contributed equally to this work with: Sean Ekins, Peter B. Madrid, Joel S. Freundlich

* E-mail: ekinssean@yahoo.com (SE); peter.madrid@sri.com (PBM); freundjs@rutgers.edu (JSF)

Affiliation SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, United States of America
⨯
Malabika Sarker,

Affiliation SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, United States of America
⨯
Shao-Gang Li,

Affiliation 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
⨯
Nisha Mittal,

Affiliation 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
⨯
Pradeep Kumar,

Affiliation Department of Medicine, Center for Emerging and Reemerging Pathogens, Rutgers University–New Jersey Medical School, 185 South Orange Avenue, Newark, NJ, 07103, United States of America
⨯
Xin Wang,

Affiliation 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
⨯
Thomas P. Stratton,

Affiliation 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
⨯
Matthew Zimmerman,

Affiliation Public Health Research Institute, Rutgers University–New Jersey Medical School, Newark, NJ, 07103, United States of America
⨯
Carolyn Talcott,

Affiliation SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, United States of America
⨯
Pauline Bourbon,

Affiliation SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, United States of America
⨯
Mike Travers,

Affiliation Collaborative Drug Discovery Inc., 1633 Bayshore Highway, Suite 342, Burlingame, CA, 94010, United States of America
⨯
Maneesh Yadav,

Affiliation SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, United States of America
⨯
Joel S. Freundlich

Contributed equally to this work with: Sean Ekins, Peter B. Madrid, Joel S. Freundlich

* E-mail: ekinssean@yahoo.com (SE); peter.madrid@sri.com (PBM); freundjs@rutgers.edu (JSF)

Affiliation 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
⨯

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

Sean Ekins,
Peter B. Madrid,
Malabika Sarker,
Shao-Gang Li,
Nisha Mittal,
Pradeep Kumar,
Xin Wang,
Thomas P. Stratton,
Matthew Zimmerman,
Carolyn Talcott

Published: October 30, 2015
https://doi.org/10.1371/journal.pone.0141076

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