DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening

Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional docking methods are highly time-consuming, and can only work with a restricted search library in real-life applicat...

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Veröffentlicht in:	arXiv.org 2023-10
Hauptverfasser:	Bowen, Gao, Qiang, Bo, Tan, Haichuan, Ren, Minsi, Yinjun Jia, Lu, Minsi, Liu, Jingjing, Ma, Weiying, Lan, Yanyan
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Data augmentation Docking Machine learning Proteins Representations Screening Supervised learning
Online-Zugang:	Volltext
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