31 citations · 96 across the 6 of their papers we have counts for
4 papers · 1 filter
Pretraining a Foundation Model for Small-Molecule Natural Products
Yuheng Ding, Bo Qiang, Shaoning Li +8
Natural products, as metabolites from microorganisms, animals, or plants, exhibit diverse biological activities, making them crucial for drug discovery. Nowadays, existing deep lea…
TF3P: Three-dimensional Force Fields Fingerprint Learned by Deep Capsular Network
Yanxing Wang, Jianxing Hu, Junyong Lai +5
Molecular fingerprints are the workhorse in ligand-based drug discovery. In recent years, an increasing number of research papers reported fascinating results on using deep neural…
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
Yibo Li, Jianxing Hu, Yanxing Wang +3
The ultimate goal of drug design is to find novel compounds with desirable pharmacological properties. Designing molecules retaining particular scaffolds as the core structures of…
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model
Yibo Li, Liangren Zhang, Zhenming Liu
Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES s…