TB-IECS: an accurate machine learning-based scoring function for virtual screening

TB-IECS: an accurate machine learning-based scoring function for virtual screening

Abstract Machine learning-based scoring functions (MLSFs) have shown potential for improving virtual screening capabilities over classical scoring functions (SFs). Due to the high computational cost in the process of feature generation, the numbers of descriptors used in MLSFs and the characterizati...

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Bibliographic Details
Main Authors: Xujun Zhang, Chao Shen, Dejun Jiang, Jintu Zhang, Qing Ye, Lei Xu, Tingjun Hou, Peichen Pan, Yu Kang
Format: Article
Language:English
Published: BMC 2023-07-01
Series:Journal of Cheminformatics
Subjects:
Scoring function
Machine learning
Virtual screening
Theory-based interaction energy component
Online Access:https://doi.org/10.1186/s13321-023-00731-x

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