184 citations · 391 across the 5 of their papers we have counts for
5 papers
Learning to design drug-like molecules in three-dimensional space using deep generative models
Yibo Li, Jianfeng Pei, Luhua Lai
Recently, deep generative models for molecular graphs are gaining more and more attention in the field of de novo drug design. A variety of models have been developed to generate t…
Automatic Retrosynthetic Pathway Planning Using Template-free Models
Kangjie Lin, Youjun Xu, Jianfeng Pei +1
We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for give…
Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
Youjun Xu, Jianfeng Pei, Luhua Lai
For quantitative structure-property relationship (QSPR) studies in chemoinformatics, it is important to get interpretable relationship between chemical properties and chemical feat…
Robustness and modular design of the Drosophila segment polarity network
Wenzhe Ma, Luhua Lai, Qi Ouyang +1
Biomolecular networks have to perform their functions robustly. A robust function may have preferences in the topological structures of the underlying network. We carried out an ex…
Specificity of Trypsin and Chymotrypsin: Loop Motion Controlled Dynamic Correlation as a Determinant
Wenzhe Ma, Chao Tang, Luhua Lai
Trypsin and chymotrypsin are both serine proteases with high sequence and structural similarities, but with different substrate specificity. Previous experiments have demonstrated…