A label-free fluorescent peptide probe for sensitive and selective determination of copper and sulfide ions in aqueous systems[J].RSC Advances, 11 (13) : 7426-7435.

PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions[J].Journal of cheminformatics, 10 (1) : 1-11.

The model adaptive space shrinkage (MASS) approach: a new method for simultaneous variable selection and outlier detection based on model population analysis[J].Analyst, 141 (19) : 5586-5597.

A novel multi-layer prediction approach for sweetness evaluation based on systematic machine learning modeling[J].Food Chemistry, 2021, 372: 131249.

A unified drug–target interaction prediction framework based on knowledge graph and recommendation system[J].Nature Communications, 2021, 12 (1) : 1-12.

Dongsheng Cao, A unified drug–target interaction prediction framework based on knowledge graph and recommendation system[J].Nature Communications, 2021, 12 (1) : 1-12.

Deep learning approaches for de novo drug design: An overview[J].Current Opinion in Structural Biology, 2021, 72: 135-144.

MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction[J].Briefings in Bioinformatics, 2021, 22 (6) : bbab152.

Dongsheng Cao, Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules[J].Briefings in Bioinformatics, 2021, 22 (6) : bbab327.

Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors[J].Briefings in Bioinformatics, 2021, 22 (6) : bbab135.

Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion[J].Journal of cheminformatics, 2021, 13 (1) : 1-14.

Dongsheng Cao, Multistep Virtual Screening Based Identification of Homeodomain-Interacting Protein Kinase 2 Inhibitors: An Opportunity for Treating Chronic Kidney Disease[J].Chemometrics and Intelligent Laboratory Systems, 2021: 104440.

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning[J].Nature Machine Intelligence, 2021, 3 (10) : 914-922.

Dongsheng Cao, The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction[J].Journal of cheminformatics, 2021, 13 (1) : 1-18.

Yue Zhao, Ruifang Chen, Alex F. Chen, Dongsheng Cao*, LiuXia Zhang, ZhenKe Deng, Yan Cheng.Discovery of novel p90 ribosomal S6 kinase 2 inhibitors for potential cancer treatment through ligand-based and structure-based virtual screening methods[J].Chemometrics and Intelligent Laboratory Systems, 2021, 217: 104402.

Dongsheng Cao, Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening[J].Acta Pharmacologica Sinica, 2021: 1-11.

DDInter: an online drug–drug interaction database towards improving clinical decision-making and patient safety[J].Nucleic Acids Research, 2021: gkab880.

Identification of HMGCR as the anticancer target of physapubenolide against melanoma cells by in silico target prediction[J].Acta Pharmacologica Sinica, 2021: 1-11.

PySmash: Python package and individual executable program for representative substructure generation and application[J].Briefings in Bioinformatics, 2021, 22 (5) : bbab017.

Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method[J].Briefings in Bioinformatics, 2021, 22 (5) : bbab112.