Conformational Space Profile Enhances Generic Molecular Representation Learning
Lin Wang,
Shihang Wang,
Hao Yang
et al.
Abstract:The molecular representation model is a neural network that converts molecular representations (SMILES, Graph) into feature vectors, that carries the potential to be applied across a wide scope of drug discovery scenarios. However, current molecular representation models have been limited to 2D or static 3D structures, overlooking the dynamic nature of small molecules in solution and their ability to adopt flexible conformational changes crucial for drug-target interactions. To address this limitation, we prop… Show more
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