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Enabling Open Machine Learning of Deoxyribonucleic Acid-Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders.

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Title: Enabling Open Machine Learning of Deoxyribonucleic Acid-Encoded Library Selections to Accelerate the Discovery of Small Molecule Protein Binders.
Authors: Wellnitz J; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States., Ahmad S; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Bagale N; University of Toronto, Toronto, ON M5G 1L7, Canada., Cheng X; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Joseph J; Princess Margaret Cancer Centre, University Health Network, Toronto, ON M5G 2C4, Canada., Zeng H; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Bolotokova A; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Dong A; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Reza S; University of Toronto, Toronto, ON M5G 1L7, Canada., Ghiabi P; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Gibson E; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Tu G; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Li X; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Liu J; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Dou D; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Li J; HitGen Inc., Building C2, NO.8, Huigu first East Road, Tianfu International Bio-Town, Shuangliu District, Chengdu City, Sichuan Province 610041, P.R. China., Foley TL; Pfizer Research and Development, Groton, Connecticut 06340, United States., Harris AR; Pfizer Research and Development, Groton, Connecticut 06340, United States., Klug-McLeod JL; Pfizer Research and Development, Groton, Connecticut 06340, United States., Lee J; Pfizer Research and Development, Groton, Connecticut 06340, United States., Lengyel-Zhand Z; Pfizer Research and Development, Groton, Connecticut 06340, United States., Montgomery JI; Pfizer Research and Development, Groton, Connecticut 06340, United States., Sakata S; Pfizer Research and Development, San Diego, California 92121, United States., Zhang J; Pfizer Research and Development, Shanghai 201203, China., Zhu H; Pfizer Research and Development, Groton, Connecticut 06340, United States., Owen DR; Pfizer Research and Development, Cambridge, Massachusetts 02139, United States., Harding RJ; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, ON M5S 1A8, Canada., Edwards AM; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada., Haibe-Kains B; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON M5G 2C4, Canada.; Medical Biophysics, University of Toronto, Toronto, ON M5G 1L7, Canada.; Vector Institute for Artificial Intelligence, Toronto, ON M5G 1M1, Canada., Halabelian L; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON M5G 2C4, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, ON M5S 1A8, Canada., Tropsha A; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States., Couñago RM; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States.; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States.; Center of Medicinal Chemistry (CQMED-UNICAMP), Center for Molecular Biology and Genetic Engineering (CBMEG), University of Campinas, Campinas, SP 13083-886, SP, Brazil.
Source: Journal of medicinal chemistry [J Med Chem] 2025 Oct 23; Vol. 68 (20), pp. 21635-21648. Date of Electronic Publication: 2025 Oct 06.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE
Database: MEDLINE Ultimate
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China.<br /><searchLink fieldCode="AU" term="%22Foley+TL%22">Foley TL</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Harris+AR%22">Harris AR</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Klug-McLeod+JL%22">Klug-McLeod JL</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Lee+J%22">Lee J</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Lengyel-Zhand+Z%22">Lengyel-Zhand Z</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Montgomery+JI%22">Montgomery JI</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Sakata+S%22">Sakata S</searchLink>; Pfizer Research and Development, San Diego, California 92121, United States.<br /><searchLink fieldCode="AU" term="%22Zhang+J%22">Zhang J</searchLink>; Pfizer Research and Development, Shanghai 201203, China.<br /><searchLink fieldCode="AU" term="%22Zhu+H%22">Zhu H</searchLink>; Pfizer Research and Development, Groton, Connecticut 06340, United States.<br /><searchLink fieldCode="AU" term="%22Owen+DR%22">Owen DR</searchLink>; Pfizer Research and Development, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Harding+RJ%22">Harding RJ</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, ON M5S 1A8, Canada.<br /><searchLink fieldCode="AU" term="%22Edwards+AM%22">Edwards AM</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.<br /><searchLink fieldCode="AU" term="%22Haibe-Kains+B%22">Haibe-Kains B</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON M5G 2C4, Canada.; Medical Biophysics, University of Toronto, Toronto, ON M5G 1L7, Canada.; Vector Institute for Artificial Intelligence, Toronto, ON M5G 1M1, Canada.<br /><searchLink fieldCode="AU" term="%22Halabelian+L%22">Halabelian L</searchLink>; Structural Genomics Consortium, University of Toronto, Toronto, ON M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, ON M5G 2C4, Canada.; Department of Pharmacology and Toxicology, University of Toronto, Toronto, ON M5S 1A8, Canada.<br /><searchLink fieldCode="AU" term="%22Tropsha+A%22">Tropsha A</searchLink>; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States.<br /><searchLink fieldCode="AU" term="%22Couñago+RM%22">Couñago RM</searchLink>; Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States.; Structural Genomics Consortium, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27516, United States.; Center of Medicinal Chemistry (CQMED-UNICAMP), Center for Molecular Biology and Genetic Engineering (CBMEG), University of Campinas, Campinas, SP 13083-886, SP, Brazil.
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