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
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2024-01-01
coleção:	Biomolecules
Assuntos:	molecular fingerprints 3D structural interaction fingerprints machine learning drug discovery structure–activity relationships protein–ligand interactions
Acesso em linha:	https://www.mdpi.com/2218-273X/14/1/72
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