المؤلفون: Lam, Hilbert Yuen In^1,2 (AUTHOR), Guan, Jia Sheng¹ (AUTHOR), Ong, Xing Er² (AUTHOR), Pincket, Robbe³ (AUTHOR), Mu, Yuguang^1,2 (AUTHOR) ygmu@ntu.edu.sg

المصدر: Briefings in Bioinformatics. Nov2024, Vol. 25 Issue 6, p1-13. 13p.

مصطلحات موضوعية: VIRTUAL high-throughput screening (Drug development), COMPUTER-assisted drug design, LANGUAGE models, MOLECULAR graphs, PROTEIN models, DRUG design

المؤلفون: Zhai, Meijuan¹ (AUTHOR), Ji, Shiliang² (AUTHOR), Hu, Haoran³ (AUTHOR), Wu, Yongjie³ (AUTHOR), Shi, Yi² (AUTHOR), Zhu, Ruifang² (AUTHOR), Jiang, Yiguo² (AUTHOR) jiangyiguo0515@126.com, Yang, Yang² (AUTHOR) jiangyiguo0515@126.com

المصدر: Frontiers in Chemistry. 2025, p1-8. 8p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *COMPUTER-assisted molecular design, *SMALL molecules, *NON-small-cell lung carcinoma, *DRUG discovery

المؤلفون: Alcázar, Jackson J.¹ (AUTHOR) jackson.alcazar@udd.cl, Sánchez, Ignacio¹ (AUTHOR), Merino, Cristian¹ (AUTHOR), Monasterio, Bruno¹ (AUTHOR), Sajuria, Gaspar¹ (AUTHOR), Miranda, Diego¹ (AUTHOR), Díaz, Felipe¹ (AUTHOR), Campodónico, Paola R.¹ (AUTHOR)

المصدر: Pharmaceuticals (14248247). Jan2025, Vol. 18 Issue 1, p96. 18p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *VIRTUAL high-throughput screening (Drug development), *ACUTE myeloid leukemia, *PROTEIN-tyrosine kinases, *DRUG design

المؤلفون: Huang, Sheng-Qi¹ (AUTHOR), Zhang, Yan-Jun¹ (AUTHOR), Wang, Zhong-Hua² (AUTHOR) wzhsit@163.com, Xiong, Fei¹ (AUTHOR) fxiong@usst.edu.cn

المصدر: New Journal of Chemistry. 12/14/2024, Vol. 48 Issue 46, p19650-19660. 11p.

مصطلحات موضوعية: *SARS-CoV-2, *COMPUTER-assisted drug design, *COVID-19, *DRUG design, *MOLECULAR dynamics

المؤلفون: Kim, Hakjean¹ (AUTHOR) hakjean@snu.ac.kr, Ryu, Seongok² (AUTHOR) seongokryu@galux.co.kr, Jung, Nuri¹ (AUTHOR) jnooree@snu.ac.kr, Yang, Jinsol² (AUTHOR) js.yang@galux.co.kr, Seok, Chaok^1,2 (AUTHOR) chaok@snu.ac.kr

المصدر: Journal of Cheminformatics. 12/5/2024, Vol. 16 Issue 1, p1-13. 13p.

مصطلحات موضوعية: *GRAPH neural networks, *COMPUTER-assisted drug design, *OPTIMIZATION algorithms, *CHEMICAL libraries, *GLOBAL optimization

المؤلفون: Elalouf, Amir¹ (AUTHOR) amir.elalouf@biu.ac.il, Rosenfeld, Amit Yaniv¹ (AUTHOR), Maoz, Hanan¹ (AUTHOR)

المصدر: Scientific Reports. 12/5/2024, Vol. 14 Issue 1, p1-22. 22p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *RECEPTOR-ligand complexes, *SEROTONIN receptors, *MOLECULAR dynamics, *MOLECULAR docking

المؤلفون: Ge, Jingxuan^1,2 (AUTHOR), Hsieh, Chang-Yu¹ (AUTHOR), Fang, Meijing³ (AUTHOR), Sun, Huiyong^1,4 (AUTHOR) huiyongsun@cpu.edu.cn, Hou, Tingjun^1,3 (AUTHOR) tingjunhou@zju.edu.cn

المصدر: Trends in Pharmacological Sciences. Dec2024, Vol. 45 Issue 12, p1162-1174. 13p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DRUG design, *MOLECULAR dynamics, *DRUG development, *COMPUTATIONAL chemistry, *DEEP learning

المؤلفون: Abdelmonsef, Aboubakr H.¹ (AUTHOR) aboubakr.ahmed@sci.svu.edu.eg, El-Naggar, Mohamed² (AUTHOR) melnagrr@sharjah.ac.ae, Ibrahim, Amal O. A.¹ (AUTHOR) ahmedmosallam522@gmai.com, Abdelgeliel, Asmaa S.³ (AUTHOR) asmaa.elgafari@sci.svu.edu.eg, Shehadi, Ihsan A.² (AUTHOR) ishehadi@sharjah.ac.ae, Mosallam, Ahmed M.¹ (AUTHOR), Khodairy, Ahmed⁴ (AUTHOR) ahmed.mahmoud3@science.sohag.edu.eg

المصدر: Molecules. Dec2024, Vol. 29 Issue 23, p5529. 17p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *AMMONIUM chloride, *MELTING points, *BACTERIAL enzymes, *METHYL iodide, *PHENOLS

Alternate Title: Application of Cutting-Edge Case Studies in Drug Development to Drug Designology: A Focus on the Chapter of Computer-Aided Drug Design.

المؤلفون: 王贯¹, 王欣¹, 帅雯¹ shuaiwen05@163.com, 欧阳亮¹ ouyangliang@scu.edu.cn

المصدر: University Chemistry. 2024, Vol. 39 Issue 12, p333-339. 7p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DRUG development, *DRUG design, *PHARMACEUTICAL chemistry, *DATABASES

المؤلفون: Ndarawit, Wilberforce¹ (AUTHOR), Ochieng, Charles Otieno² (AUTHOR), Angwenyi, David³ (AUTHOR), Cruz, Jorddy N.⁴ (AUTHOR), Santos, Cleydson B. R.^4,5 (AUTHOR), Kimani, Njogu M.^1,6 (AUTHOR) njogu.mark@embuni.ac.ke

المصدر: PLoS ONE. 11/14/2024, Vol. 19 Issue 11, p1-24. 24p.

مصطلحات موضوعية: *TYPE 2 diabetes, *COMPUTER-assisted drug design, *IONS, *ROOT-mean-squares, *AMINO acid residues

المؤلفون: Baruah, Prerana¹, Kumari, Uma¹, Saikia, Juri²

المصدر: European Journal of Cardiovascular Medicine. 2024, Vol. 14 Issue 5, p7-17. 11p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *BCL-2 proteins, *TUMOR suppressor proteins, *DRUG discovery, *NUCLEOTIDE sequencing

المؤلفون: Zhang, Xiaoxi¹ (AUTHOR), Zheng, Xumei² (AUTHOR), Han, Chun² (AUTHOR), Wu, Lintao² (AUTHOR) ltwu@live.cn

المصدر: Frontiers in Chemistry. 2024, p1-11. 11p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *VIRTUAL high-throughput screening (Drug development), *ANTITHROMBINS, *CARCINOMA, *LIVER cancer, *THERAPEUTICS, *MOLECULAR docking, *THROMBIN receptors, *THROMBIN

المؤلفون: Lv, Huaijie^1,2,3 (AUTHOR), Lu, Yu^1,2,3 (AUTHOR), Xin, Xuanhe^1,2,3 (AUTHOR), Zhou, Xinru^1,2,3 (AUTHOR), Yang, Shan^1,2,3 (AUTHOR), Jia, Dingyi^1,2,3 (AUTHOR), Ma, Chao^1,2,3 (AUTHOR) machao_syphu@163.com

المصدر: New Journal of Chemistry. 10/28/2024, Vol. 48 Issue 40, p17553-17563. 11p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *BIOSYNTHESIS, *DENGUE viruses, *VIRAL proteins, *BINDING energy

المؤلفون: Ruwizhi, Ngonidzashe¹ (AUTHOR), Singh, Thishana¹ (AUTHOR), Omondi, Bernard O.¹ (AUTHOR), Bala, Muhammad D.¹ (AUTHOR) bala@ukzn.ac.za, Keramidas, Anastasios¹ (AUTHOR)

المصدر: Bioinorganic Chemistry & Applications. 10/25/2024, Vol. 2024, p1-30. 30p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DRUG discovery, *DRUG design, *MOLECULAR docking, *DENSITY functional theory

المؤلفون: Irfan, Ali¹, Zahoor, Ameer Fawad¹ fawad.zahoor@gcuf.edu.pk, Boulaamane, Yassir², Javed, Sadia³, Hameed, Huma⁴, Maurady, Amal², Muhammed, Muhammed Tilahun⁵, Ahmad, Sajjad^6,7,8, Al-Mutairi, Aamal A.⁹, Shahzadi, Irum¹, Al-Hussain, Sami A.⁹, Zaki, Magdi E. A.⁹ mezaki@imamu.edu.sa, Bautista, Óscar¹⁰, Cichero, Elena¹¹, Ece, Abdulilah¹²

المصدر: Frontiers in Chemistry. 2024, p1-20. 20p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DENSITY functional theory, *MOLECULAR dynamics, *PARKINSON'S disease, *MOLECULAR interactions

المؤلفون: Liu, Hsin-Ping¹ (AUTHOR), Phoa, Frederick Kin Hing² (AUTHOR) fredphoa@stat.sinica.edu.tw, Dutta, Saykat² (AUTHOR)

المصدر: Scientific Reports. 10/18/2024, Vol. 14 Issue 1, p1-8. 8p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DRUG discovery, *SWARM intelligence, *DRUG design, *EVOLUTIONARY algorithms

المؤلفون: Zhao, Yihuan^1,2,3 (AUTHOR) 2225694159@qq.com, He, Xiaoyu^1,2,3 (AUTHOR), Wan, Qianwen^1,2,3 (AUTHOR)

المصدر: BMC Chemistry. 10/18/2024, Vol. 18 Issue 1, p1-12. 12p.

مصطلحات موضوعية: *FOCAL adhesion kinase, *COMPUTER-assisted drug design, *DRUG discovery, *BRAIN tumors, *MOLECULAR dynamics, *MACHINE learning

المؤلفون: Beljkas, Milan¹ (AUTHOR) milan.beljkas@pharmacy.bg.ac.rs, Petkovic, Milos² (AUTHOR) milos.petkovic@pharmacy.bg.ac.rs, Vuletic, Ana³ (AUTHOR) radovanovica@ncrc.ac.rs, Djuric, Ana³ (AUTHOR) ana.djuric@ncrc.ac.rs, Santibanez, Juan Francisco⁴ (AUTHOR) jfsantibanez@imi.bg.ac.rs, Srdic-Rajic, Tatjana³ (AUTHOR) tatjana.srdic@ncrc.ac.rs, Nikolic, Katarina¹ (AUTHOR) slavica.oljacic@pharmacy.bg.ac.rs, Oljacic, Slavica¹ (AUTHOR)

المصدر: Pharmaceutics. Oct2024, Vol. 16 Issue 10, p1250. 34p.

مصطلحات موضوعية: *RHO-associated kinases, *COMPUTER-assisted drug design, *DRUG design, *CYTOSKELETON, *MOLECULAR docking

المؤلفون: Gajda, Zbigniew¹ (AUTHOR), Hawrylak, Magdalena¹ (AUTHOR), Handzlik, Jadwiga¹ (AUTHOR) zbigniew.gajda@student.uj.edu.pl, Kuder, Kamil J.¹ (AUTHOR) kamil.kuder@uj.edu.pl

المصدر: International Journal of Molecular Sciences. Oct2024, Vol. 25 Issue 19, p10652. 35p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *DRUG discovery, *DNA-binding proteins, *PHARMACEUTICAL chemistry, *MONOAMINE oxidase

المؤلفون: Ivanov, Stefan M.¹ (AUTHOR) sivanov@ddg-pharmfac.net

المصدر: PLoS ONE. 9/19/2024, Vol. 19 Issue 9, p1-18. 18p.

مصطلحات موضوعية: *COMPUTER-assisted drug design, *MOLECULAR force constants, *DRUG discovery, *ERROR probability, *MOLECULAR weights