Conformational Space Profiling Enhances Generic Molecular Representation for AI‐Powered Ligand‐Based Drug Discovery

Conformational Space Profiling Enhances Generic Molecular Representation for AI‐Powered Ligand‐Based Drug Discovery

Abstract The molecular representation model is a neural network that converts molecular representations (SMILES, Graph) into feature vectors, and is an essential module applied across a wide range of artificial intelligence‐driven drug discovery scenarios. However, current molecular representation m...

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Bibliographic Details
Main Authors: Lin Wang, Shihang Wang, Hao Yang, Shiwei Li, Xinyu Wang, Yongqi Zhou, Siyuan Tian, Lu Liu, Fang Bai
Format: Article
Language:English
Published: Wiley 2024-10-01
Series:Advanced Science
Subjects:
cellular‐level molecular activity modeling
conformational space
drug discovery
ligand‐based virtual screening
molecular representation learning
Online Access:https://doi.org/10.1002/advs.202403998
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https://doi.org/10.1002/advs.202403998

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