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Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery

Molecular recognition is fundamental in biology, underpinning intricate processes through specific protein–ligand interactions. This understanding is pivotal in drug discovery, yet traditional experimental methods face limitations in exploring the vast chemical space. Computational approaches, notab...

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Principais autores: Zoe Li, Ruili Huang, Menghang Xia, Tucker A. Patterson, Huixiao Hong
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2024-01-01
Serier:Biomolecules
Fag:
molecular fingerprints
3D structural interaction fingerprints
machine learning
drug discovery
structure–activity relationships
protein–ligand interactions
Online adgang:https://www.mdpi.com/2218-273X/14/1/72
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