A Multi‐Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search

A Multi‐Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search

Abstract Drug discovery faces increasing challenges in identifying novel drug candidates satisfying multiple stringent objectives, such as binding affinity, protein target selectivity, and drug‐likeness. Existing optimization methods struggle with the complexity of handling numerous objectives, limi...

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Bibliographic Details
Main Authors: Yifei Liu, Yiheng Zhu, Jike Wang, Renling Hu, Chao Shen, Wanglin Qu, Gaoang Wang, Qun Su, Yuchen Zhu, Yu Kang, Peichen Pan, Chang‐Yu Hsieh, Tingjun Hou
Format: Article
Language:English
Published: Wiley 2025-05-01
Series:Advanced Science
Subjects:
drug design
molecular generation
multi‐objective optimization
pareto optimality
Online Access:https://doi.org/10.1002/advs.202410640
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