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Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors.

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第一作者： Rahul D,Jawarkar

第一单位： Department of Medicinal Chemistry, Dr. Rajendra Gode Institute of Pharmacy, University-Mardi Road, Ghatkheda Amravati, 444602, (M.S.) India. Electronic address: rahuljawarkar@gmail.com.

作者： Rahul D,Jawarkar ^[1] ; Suraj,Mali ^[2] ; Prashant K,Deshmukh ^[3] ; Rahul G,Ingle ^[4] ; Sami A,Al-Hussain ^[5] ; Aamal A,Al-Mutairi ^[6] ; Magdi E A,Zaki ^[7]

作者单位： Department of Medicinal Chemistry, Dr. Rajendra Gode Institute of Pharmacy, University-Mardi Road, Ghatkheda Amravati, 444602, (M.S.) India. Electronic address: rahuljawarkar@gmail.com. ^[1] School of Pharmacy, DY Patil Deemed to Be University Sector 7, Nerul, Navi Mumbai, 400706, India. Electronic address: mali.suraj1695@gmail.com. ^[2] Department of Pharmaceutics, Dr. Rajendra Gode College of Pharmacy, Nimbari Phata, Buldana Road, Malkapur, 443101, India. Electronic address: pkdesh@gmail.com. ^[3] Datta Meghe College of Pharmacy, Datta Meghe Institute of Higher Education and Research (deemed to Be University), Sawangi (M), Wardha India. Electronic address: rgingle86@gmail.com. ^[4] Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: sahussain@imamu.edu.sa. ^[5] Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: aamutairi@imamu.edu.sa. ^[6] Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: mezaki@imamu.edu.sa. ^[7]

关键词 Activity cliff Extreme gradient boosting analysis Genetic algorithms HDAC1 Shapley additive explanations

医学主题词量化构效关系(Quantitative Structure-Activity Relationship);组蛋白脱乙酰基酶1(Histone Deacetylase 1);组蛋白脱乙酰基酶抑制剂(Histone Deacetylase Inhibitors);算法(Algorithms);模型, 分子(Models, Molecular);人类(Humans);人工智能(Artificial Intelligence)

DOI 10.1016/j.jmgm.2024.108915

PMID 39729811

发布时间 2025-01-08

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