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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

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Title: Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.
Authors: Danilack AD; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA. aaron.danilack@novartis.com., Dickson CJ; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA., Soylu C; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA., Fortunato M; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA., Rodde S; Biomedical Research, Novartis, Novartis Campus, 4056, Basel, Switzerland., Munkler H; Technical Research & Development, Novartis Pharma AG, Novartis Campus, 4056, Basel, Switzerland., Hornak V; Merck Research Laboratories, 33 Avenue Louis Pasteur, Boston, MA, 02115, USA., Duca JS; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 May 01; Vol. 38 (1), pp. 21. Date of Electronic Publication: 2024 May 01.
Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.
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  Data: <searchLink fieldCode="AU" term="%22Danilack+AD%22">Danilack AD</searchLink>; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA. aaron.danilack@novartis.com.<br /><searchLink fieldCode="AU" term="%22Dickson+CJ%22">Dickson CJ</searchLink>; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA.<br /><searchLink fieldCode="AU" term="%22Soylu+C%22">Soylu C</searchLink>; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA.<br /><searchLink fieldCode="AU" term="%22Fortunato+M%22">Fortunato M</searchLink>; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA.<br /><searchLink fieldCode="AU" term="%22Rodde+S%22">Rodde S</searchLink>; Biomedical Research, Novartis, Novartis Campus, 4056, Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Munkler+H%22">Munkler H</searchLink>; Technical Research & Development, Novartis Pharma AG, Novartis Campus, 4056, Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Hornak+V%22">Hornak V</searchLink>; Merck Research Laboratories, 33 Avenue Louis Pasteur, Boston, MA, 02115, USA.<br /><searchLink fieldCode="AU" term="%22Duca+JS%22">Duca JS</searchLink>; Biomedical Research, Novartis, 181 Massachusetts Avenue, Cambridge, MA, 02139, USA.
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  Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2024 May 01; Vol. 38 (1), pp. 21. <i>Date of Electronic Publication: </i>2024 May 01.
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              Text: 2024 May 01
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