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Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

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第一作者： Sean,Ekins

第一单位： Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94403, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA. Electronic address: ekinssean@yahoo.com.

作者： Sean,Ekins ^[1] ; Adwait Anand,Godbole ^[2] ; György,Kéri ^[3] ; Lászlo,Orfi ^[3] ; János,Pato ^[4] ; Rajeshwari Subray,Bhat ^[2] ; Rinkee,Verma ^[2] ; Erin K,Bradley ^[5] ; Valakunja,Nagaraja ^[6]

作者单位： Collaborative Drug Discovery, 1633 Bayshore Highway, Suite 342, Burlingame, CA 94403, USA; Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA. Electronic address: ekinssean@yahoo.com. ^[1] Department of Microbiology and Cell Biology, Indian Institute of Science, Bangalore, 560012, India. ^[2] Vichem Chemie Research Ltd., Herman Ottó u. 15, H-1022, Budapest, Hungary; Semmelweis Univ, Dept Med Chem, MTA SE Pathobiochem Res Grp, H-1092, Budapest, Hungary. ^[3] Vichem Chemie Research Ltd., Herman Ottó u. 15, H-1022, Budapest, Hungary. ^[4] LigDCipher, 729 Nevada Ave, San Mateo, CA 94402, USA. ^[5] 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: vraj@mcbl.iisc.ernet.in. ^[6]

关键词 Bayesian models Collaborative drug discovery tuberculosis database Docking Function class fingerprints Homology model Mycobacterium tuberculosis Topoisomerase Tuberculosis