COMET: A Machine-Learning Framework Integrating Ligand-Based and Target-Based Algorithms for Elucidating Drug Targets

Elucidation of the potential molecular targets of a bioactive compound, a process known as target-fishing, is a critical task in drug discovery. Computational methods can efficiently narrow down the candidate targets for subsequent experimental validation. We have developed a computational target-fi...

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Bibliographic Details
Main Author:	Haojie Wang (3072141) (author)
Other Authors:	Haotian Gao (11051517) (author), Zhe Zhang (81603) (author), Xiangying Zhang (7508657) (author), Xinchong Chen (16379297) (author), Kexin Wu (12111219) (author), Jingyuan Li (53885) (author), Yifei Qi (551524) (author), Yan Li (23143) (author), Zhigang Hao (8871179) (author), Zhen Duan (769189) (author), Renxiao Wang (460970) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Pharmacology Science Policy Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified subsequent experimental validation showing clear advantage random forest algorithm http :// www 70 ∼ 80 2700 jobs submitted potential molecular targets based similarity scores based binding scores target interaction pairs candidate targets based algorithms web server users worldwide therapeutic relevance target ranking process known practical applications optimal balance integrates ligand free trials efficiently narrow drug discovery critical task computational target bioactive compound already completed 944 ligand
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COMET: A Machine-Learning Framework Integrating Ligand-Based and Target-Based Algorithms for Elucidating Drug Targets

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