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

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Title: Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors.
Authors: Jawarkar RD; Department of Medicinal Chemistry, Dr. Rajendra Gode Institute of Pharmacy, University-Mardi Road, Ghatkheda Amravati, 444602, (M.S.) India. Electronic address: rahuljawarkar@gmail.com., Mali S; School of Pharmacy, DY Patil Deemed to Be University Sector 7, Nerul, Navi Mumbai, 400706, India. Electronic address: mali.suraj1695@gmail.com., Deshmukh PK; Department of Pharmaceutics, Dr. Rajendra Gode College of Pharmacy, Nimbari Phata, Buldana Road, Malkapur, 443101, India. Electronic address: pkdesh@gmail.com., Ingle RG; 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., Al-Hussain SA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: sahussain@imamu.edu.sa., Al-Mutairi AA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: aamutairi@imamu.edu.sa., Zaki MEA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh,11623, Saudi Arabia. Electronic address: mezaki@imamu.edu.sa.
Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Mar; Vol. 135, pp. 108915. Date of Electronic Publication: 2024 Dec 20.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1873-4243
DOI:10.1016/j.jmgm.2024.108915