3 papers
cs.LG2023
Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model
Bo Qiang, Yiran Zhou, Yuheng Ding +5
Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning…
q-bio.QM2019
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…
q-bio.QM2019
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…