CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors[J].Nucleic Acids Research, 2021, 49 (D1) : D1122-D1129.

PROTAC-DB: an online database of PROTACs[J].Nucleic Acids Research, 2021, 49 (D1) : D1381-D1387.

Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?[J].Briefings in Bioinformatics, 2021, 22 (5) : bbaa410.

Quantitative structure-toxicity relationship model for acute toxicity of organophosphates via multiple administration routes in rats and mice[J].Journal of Hazardous Materials, 2021, 401: 123724.

Combined treatment of mitoxantrone sensitizes breast cancer cells to rapalogs through blocking eEF-2K-mediated activation of Akt and autophagy[J].Cell death & disease, 2020, 11 (11) : 1-15.

ASFP (AI-based Scoring Function Platform): a web server for the development of customized scoring functions[J].Journal of cheminformatics, 2020, 13 (1) : 6.

A combinatorial target screening strategy for deorphaning macromolecular targets of natural product[J].European Journal of Medicinal Chemistry, 2020, 204: 112644.

Current advances in ligand‐based target prediction[J].Wiley Interdisciplinary Reviews: Computational Molecular Science, 2020, 11 (3) : e1504.

RSK2 protects human breast cancer cells under endoplasmic reticulum stress through activating AMPKα2-mediated autophagy[J].Oncogene, 2020, 39 (43) : 6704-6718.

Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning[J].Bioinformatics, 2020, 36 (18) : 4721-4728.

A multi-scale systems pharmacology approach uncovers the anti-cancer molecular mechanism of Ixabepilone[J].European Journal of Medicinal Chemistry, 2020, 199: 112421.

The ups and downs of Poly (ADP-ribose) Polymerase-1 inhibitors in cancer therapy–Current progress and future direction[J].European Journal of Medicinal Chemistry, 2020, 1 (203) : 112570.

Beware of the generic machine learning-based scoring functions in structure-based virtual screening[J].Briefings in Bioinformatics, 2020, 22 (3) : bbaa070.

Improving docking-based virtual screening ability by integrating multiple energy auxiliary terms from molecular docking scoring[J].Journal of chemical information and modeling, 2020, 60 (9) : 4216-4230.

Comprehensive evaluation of fourteen docking programs on protein–peptide complexes[J].Journal of chemical theory and computation, 2020, 16 (6) : 3959-3969.

Substrate-photocaged enzymatic fluorogenic probe enabling sequential activation for light-controllable monitoring of intracellular tyrosinase activity[J].Analytical chemistry, 2020, 92 (10) : 7194-7199.

Identification of a novel Bcl-2 inhibitor by ligand-based screening and investigation of its anti-Cancer effect on human breast Cancer cells[J].Frontiers in pharmacology, 2020, 10: 391.

Frequent hitters: nuisance artifacts in high-throughput screening[J].Drug Discovery Today, 2020, 25 (4) : 657-667.

Structural analysis and identification of false positive hits in luciferase-based assays[J].Journal of chemical information and modeling, 2020, 60 (4) : 2031-2043.

Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods[J].Physical Chemistry Chemical Physics, 2020, 22 (10) : 5487-5499.