31 citations
2 papers
q-bio.QM2019★ 9 cited
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…
q-bio.QM2018★ 31 cited
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…