Machine learning-based screening and molecular simulations for discovering novel PARP-1 inhibitors targeting DNA repair mechanisms for breast cancer therapy.
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| Title: | Machine learning-based screening and molecular simulations for discovering novel PARP-1 inhibitors targeting DNA repair mechanisms for breast cancer therapy. |
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| Authors: | Shahab M; Dongguan Key Laboratory of Computer-Aided Drug Design, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan, 523710, China.; Guangdong Medical University Key Laboratory of Big Data Mining and Precision Drug Design, Guangdong Provincial Key Laboratory for Research and Development of Natural Drugs, School of Pharmacy, Guangdong Medical University, Dongguan, 523808, China., Waqas M; Dongguan Key Laboratory of Computer-Aided Drug Design, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan, 523710, China.; Guangdong Medical University Key Laboratory of Big Data Mining and Precision Drug Design, Guangdong Provincial Key Laboratory for Research and Development of Natural Drugs, School of Pharmacy, Guangdong Medical University, Dongguan, 523808, China., Fahira A; Dongguan Key Laboratory of Computer-Aided Drug Design, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan, 523710, China.; Guangdong Medical University Key Laboratory of Big Data Mining and Precision Drug Design, Guangdong Provincial Key Laboratory for Research and Development of Natural Drugs, School of Pharmacy, Guangdong Medical University, Dongguan, 523808, China., Sharma BP; State Key Laboratories of Chemical Resources Engineering, Beijing University of Chemical Technology, Beijing, 100029, China., Zhang H; Dongguan Key Laboratory of Computer-Aided Drug Design, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan, 523710, China., Zheng G; State Key Laboratories of Chemical Resources Engineering, Beijing University of Chemical Technology, Beijing, 100029, China. zhenggj@mail.buct.edu.cn., Huang Z; Dongguan Key Laboratory of Computer-Aided Drug Design, The First Dongguan Affiliated Hospital, Guangdong Medical University, Dongguan, 523710, China. zn_huang@gdmu.edu.cn.; Guangdong Medical University Key Laboratory of Big Data Mining and Precision Drug Design, Guangdong Provincial Key Laboratory for Research and Development of Natural Drugs, School of Pharmacy, Guangdong Medical University, Dongguan, 523808, China. zn_huang@gdmu.edu.cn. |
| Source: | Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 3323-3343. Date of Electronic Publication: 2025 Feb 03. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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| ISSN: | 1573-501X |
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| DOI: | 10.1007/s11030-025-11119-4 |
