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. |
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| 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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| ISSN: | 1573-4951 |
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| DOI: | 10.1007/s10822-024-00560-6 |
