Areas of Focus
- Drug Design
- Cheminformatics
Work Experience
- 2005-08~Present - Shanghai Institute of Materia Medica, Chinese Academy of Sciences - Researcher
- 2002-03~2005-07 - Shanghai Institute of Materia Medica, Chinese Academy of Sciences - Associate Researcher
- 2000-07~2002-02 - Shanghai Institute of Materia Medica, Chinese Academy of Sciences - Assistant Researcher
Academic Background & Achievements
- 1997-09--2000-07 PhD: Shanghai Institute of Materia Medica, Chinese Academy of Sciences
- 1994-09--1997-07 Master's Degree: Department of Chemistry, East China Normal University
- 1990-09--1994-07 Bachelor's Degree: Department of Chemistry, East China Normal University
Publications
- Sequence-based drug design as a concept in computational drug design, NATURE COMMUNICATIONS, 2023
- Learning protein fitness landscapes with deep mutational scanning data from multiple sources, CELL SYSTEMS, 2023
- Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement, PHARMACEUTICS, 2022
- Drug target inference by mining transcriptional data using a novel graph convolutional network framework, PROTEIN & CELL, 2022
- Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs, JOURNAL OF MEDICINAL CHEMISTRY, 2021
- Discovery of thalidomide-based PROTAC small molecules as the highly efficient SHP2 degraders, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2021
- Discovery of Cyclic Peptidomimetic Ligands Targeting the Extracellular Domain of EGFR, JOURNAL OF MEDICINAL CHEMISTRY, 2021
- Discovery of novel reversible monoacylglycerol lipase inhibitors via docking-based virtual screening, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2021
- DrugSpaceX: a large screenable and synthetically tractable database extending drug space, NUCLEIC ACIDS RESEARCH, 2021
- Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t(RORγt)modulators:insights into different protein behaviors with\"short\"and\"long\"inverse agonists, 中国药理学报:英文版, 2021
- Drug target inference by mining transcriptional data using a novel graph convolutional network framework, PROTEIN & CELL, 2021
- Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (ROR gamma t) modulators: insights into different protein behaviors with \"short\" and \"long\" inverse agonists, ACTA PHARMACOLOGICA SINICA, 2021
- Identification of novel anti-inflammatory Nur77 modulators by virtual screening, BIOORGANIC CHEMISTRY, 2021
- Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model, JOURNAL OF MEDICINAL CHEMISTRY, 2020
- Analysis of Four Types of Leukemia Using Gene Ontology Term and Kyoto Encyclopedia of Genes and Genomes Pathway Enrichment Scores, COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2020
- Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism, JOURNAL OF MEDICINAL CHEMISTRY, 2020
- Synthesis, antifungal activity and potential mechanism of fusidic acid derivatives possessing amino-terminal groups, FUTURE MEDICINAL CHEMISTRY, 2020
- TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments, BIOINFORMATICS, 2020
- Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki-Miyaura cross-coupling reaction, ORGANIC CHEMISTRY FRONTIERS, 2020
- Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods, CURRENT PHARMACEUTICAL DESIGN, 2020
- Regioselective synthesis of substituted thiazoles via cascade reactions from 3-chlorochromones and thioamides (vol 18, pg 6162, 2020), ORGANIC & BIOMOLECULAR CHEMISTRY, 2020
- Machine-Learning-Guided Cocrystal Prediction Based on Large Data Base, CRYSTAL GROWTH & DESIGN, 2020
- Diterpenoids from the Root Bark of Pinus massoniana and Evaluation of Their Phosphodiesterase Type 4D Inhibitory Activity, JOURNAL OF NATURAL PRODUCTS, 2020
- Regioselective synthesis of substituted thiazoles via cascade reactions from 3-chlorochromones and thioamides, ORGANIC & BIOMOLECULAR CHEMISTRY, 2020
- Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods, FRONTIERS IN PHARMACOLOGY, 2019
- Development of drug design in China:40 years of achievements, 中国科学:生命科学, 2019
- Deep Neural Network Classifier for Virtual Screening Inhibitors of (S)-Adenosyl-L-Methionine (SAM)-Dependent Methyltransferase Family, FRONTIERS IN CHEMISTRY, 2019
- Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019
- Discovery of betulinaldehyde as a natural ROR��t agonist, FITOTERAPIA, 2019
- KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules, BIOINFORMATICS, 2019
- Discovery of betulinaldehyde as a natural ROR gamma t agonist, FITOTERAPIA, 2019
- Artificial intelligence in drug design, 中国科学：生命科学英文版, 2018
- Computational chemical biology and drug design: facilitating protein structure, function, and modulation studies, MEDICINAL RESEARCH REVIEWS, 2018
- Discovery of Novel Inhibitors of Indoleamine 2,3-Dioxygenase 1 Through Structure-Based Virtual Screening, FRONTIERS IN PHARMACOLOGY, 2018
- Artificial intelligence in drug design, SCIENCE CHINA-LIFE SCIENCES, 2018
- Design, synthesis and biological evaluation of novel alpha-hederagenin derivatives with anticancer activity, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2017
- Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening, ORGANIC & BIOMOLECULAR CHEMISTRY, 2017
- Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study, JOURNAL OF MEDICINAL CHEMISTRY, 2017
- In Silico Prediction of Chemical Toxicity Profile Using Local Lazy Learning, COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2017
- Predicting hepatotoxicity of drug metabolites via an ensemble approach based on support vector machine, COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2017
- 药源性急性肾损伤的关联靶标预测, 2016-01-01
- Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine, BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2016
- Identification and biochemical characterization of DC07090 as a novel potent small molecule inhibitor against human enterovirus 71 3C protease by structure-based virtual screening, EUROPEANJOURNALOFMEDICINALCHEMISTRY, 2016
- 科研信息化助力合理药物设计新发展, 中国科学院院刊, 2016
- Discovery of novel inhibitors targeting the menin-mixed lineage leukemia interface using pharmacophore- and docking-based virtual screening, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2016
- Analysis of a Drug Target-Based Classification System Using Molecular Descriptors, COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2016
- In silico ADME/T modelling for rational drug design, QUARTERLY REVIEWS OF BIOPHYSICS, 2015
- A Genetic Algorithm Based Support Vector Machine Model for Blood-Brain Barrier Penetration Prediction, BIOMED RESEARCH INTERNATIONAL, 2015
- TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds, BIOINFORMATICS, 2015
- Policresulen, a novel NS2B/NS3 protease inhibitor, effectively inhibits the replication of DENV2 virus in BHK-21 cells, ACTA PHARMACOLOGICA SINICA
Awards
- Important Pharmacological Target Kinetics Behavior (2007): Second Prize, National Level
- Biomolecular Simulation Based on Supercomputer (2003): First Prize, Provincial Level
