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Computational approaches in drug chemistry leveraging python powered QSPR study of antimalaria compounds by using artificial neural networks.

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第一作者： Wakeel,Ahmed

第一单位： Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan. wakeelahmed784@gmail.com.;Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan. wakeelahmed784@gmail.com.

作者： Wakeel,Ahmed ^[1] ; Tamseela,Ashraf ^[2] ; Maliha Tehseen,Saleem ^[3] ; Emad E,Mahmoud ^[4] ; Kashif,Ali ^[2] ; Shahid,Zaman ^[5] ; Melaku Berhe,Belay ^[6]

作者单位： Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan. wakeelahmed784@gmail.com.;Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan. wakeelahmed784@gmail.com. ^[1] Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan. ^[2] Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan. ^[3] Department of Mathematics and Statistics, Collage of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia. ^[4] Department of Mathematical and Physical Sciences, College of Arts and Sciences, University of Nizwa, 616, Nizwa, Sultanate of Oman. zaman.ravian@gmail.com. ^[5] Nanotechnology Center of Excellence, Addis Ababa Science and Technology University, P.O.Box 16417, Addis Ababa, Ethiopia. melaku.berhe@aastu.edu.et.;Mathematics, Physics and Statistics Division, Addis Ababa Science and Technology University, P.O. Box 16417, Addis Ababa, Ethiopia. melaku.berhe@aastu.edu.et. ^[6]

关键词 Anti-malaria drugs Artificial Neural Networks Machine Learning Python Algorithm QSPR analysis Random Forest

医学主题词抗疟药(Antimalarials);量化构效关系(Quantitative Structure-Activity Relationship);算法(Algorithms);人类(Humans)

DOI 10.1038/s41598-025-01594-y

PMID 40456832

发布时间 2025-06-02

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