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• W3192540610 abstract "Abstract The predictive performance of classical scoring functions (SFs) seems to have reached a plateau. Currently, SFs relying on sophisticated machine learning techniques have shown great potential in binding affinity prediction and virtual screening. As one of the most indispensable components in the workflow of training a machine learning scoring function (MLSF), the featurization or representation process enables us to catch certain physical processes that are important for protein–ligand interactions and to obtain machine‐readable descriptors. Currently, according to how they are derived, the descriptors used in MLSFs for both continuous and binary binding affinity estimates can be grouped into two broad categories: handcrafted features and automated‐extraction features. Moreover, the automated‐extraction features emerge as a new featurization trend along with the application of deep learning algorithms. Here, we make a thorough summary of the advances in the featurization strategies for protein–ligand interactions in the context of MLSFs, with emphasis on the recently rising automated‐extraction features. We also discuss the similarity between protein–ligand interaction representations and small‐molecule representations, and the challenges confronted by the scientific community in characterizing protein–ligand interactions. We expect that this review could inspire the development of novel featurization approaches and boosted MLSFs. This article is categorized under: Data Science > Artificial Intelligence/Machine Learning Software > Molecular Modeling Molecular and Statistical Mechanics > Molecular Interactions" @default.
• W3192540610 created "2021-08-16" @default.
• W3192540610 creator A5023152343 @default.
• W3192540610 creator A5028525523 @default.
• W3192540610 creator A5045983450 @default.
• W3192540610 creator A5052900302 @default.
• W3192540610 creator A5066323913 @default.
• W3192540610 creator A5071677003 @default.
• W3192540610 creator A5076594495 @default.
• W3192540610 creator A5083809384 @default.
• W3192540610 creator A5085127108 @default.
• W3192540610 date "2021-08-03" @default.
• W3192540610 modified "2023-10-15" @default.
• W3192540610 title "Featurization strategies for protein–ligand interactions and their applications in scoring function development" @default.
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