Structural Optimization of Fibroblast Growth Factor Receptor Inhibitors for Treating Solid Tumors, JOURNAL OF MEDICINAL CHEMISTRY, 2023
Computing the relative binding affinity of ligands based on a pairwise binding comparison network., Nature Computational Science, 2023
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
Targeting UHRF1-SAP30-MXD4 axis for leukemia initiating cell eradication in myeloid leukemia., Cell Research, 2022
Drug target inference by mining transcriptional data using a novel graph convolutional network framework., Protein & Cell, 2022
Graph neural network approaches for drug-target interactions, CURRENT OPINION IN STRUCTURAL BIOLOGY, 2022
An inductive graph neural network model for compound-protein interaction prediction based on a homogeneous graph, BRIEFINGS IN BIOINFORMATICS, 2022
人工智能技术在化学反应预测中的应用, 中国现代应用药学, 2022
Discovery of the First-in-Class Agonist-Based SOS1 PROTACs Effective in Human Cancer Cells Harboring Various KRAS Mutations, JOURNAL OF MEDICINAL CHEMISTRY, 2022
Discovery and identification of a novel small molecule BCL-2 inhibitor that binds to the BH4 domain, ACTA PHARMACOLOGICA SINICA, 2022
Blood-brain barrier penetration prediction enhanced by uncertainty estimation, JOURNAL OF CHEMINFORMATICS, 2022
药物-靶点相互作用预测中的方法、数据及软件的发展现状, 中国现代应用药学, 2022
Discovery of Pyrazolo3,4-dpyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation, JOURNAL OF MEDICINAL CHEMISTRY, 2022
Drug target inference by mining transcriptional data using a novel graph convolutional network framework, PROTEIN & CELL, 2022
Discovery of ARF1-targeting inhibitor demethylzeylasteral as a potential agent against breast cancer, ACTA PHARMACEUTICA SINICA B, 2022
Discovery of Pyrazolo[3,4- d ]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation., J. Med. Chem., 2022
Cytoplasmic DNA sensing by KU complex in aged CD4 + T cell potentiates T cell activation and aging-related autoimmune inflammation., Immunity, 2021
DrugSpaceX: A large screenable and synthetically tractable database extending drug space., Nucleic Acids Research, 2021
Design, synthesis and biological evaluation of pyrazolo3,4-dpyridazinone derivatives as covalent FGFR inhibitors, ACTA PHARMACEUTICA SINICA B, 2021
高价值数据挖掘与人工智能技术加速创新药物研发, 药学进展, 2021
DrugSpaceX: a large screenable and synthetically tractable database extending drug space, NUCLEIC ACIDS RESEARCH, 2021
Drug target inference by mining transcriptional data using a novel graph convolutional network framework, PROTEIN & CELL, 2021
Ligand-Promoted Alkynylation of Aryl Ketones: A Practical Tool for Structural Diversity in Drugs and Natural Products, ACS CATALYSIS, 2021
Graph neural networks for automated de novo drug design, DRUG DISCOVERY TODAY, 2021
中药在新冠肺炎防治中的应用和研究进展, 上海中医药大学学报, 2020
Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki-Miyaura cross-coupling reaction, ORGANIC CHEMISTRY FRONTIERS, 2020
Discovery of novel glyceraldehyde-3-phosphate dehydrogenase inhibitor via docking-based virtual screening, BIOORGANIC CHEMISTRY, 2020
Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation, JOURNAL OF MEDICINAL CHEMISTRY, 2020
Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods, CURRENT PHARMACEUTICAL DESIGN, 2020
Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model, JOURNAL OF MEDICINAL CHEMISTRY, 2020
Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering, ISCIENCE, 2020
Discovery of triazoloquinoxaline as novel STING agonists via structure-based virtual screening, BIOORGANIC CHEMISTRY, 2020
Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism, JOURNAL OF MEDICINAL CHEMISTRY, 2020
人工智能算法在药物细胞敏感性预测中的应用, 科学通报, 2020
TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments, BIOINFORMATICS, 2020
Discovery and characterization of natural products as novel indoleamine 2,3-dioxygenase 1 inhibitors through high-throughput screening, ACTA PHARMACOLOGICA SINICA, 2020
Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins, DRUG METABOLISM AND PHARMACOKINETICS, 2020
Automated design and optimization of multitarget schizophrenia drug candidates by deep learning, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2020
Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors, JOURNAL OF MEDICINAL CHEMISTRY, 2020
中国药物分子设计40年发展成就, 中国科学:生命科学, 2019
Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods, FRONTIERS IN PHARMACOLOGY, 2019
Discovery and Development of a Series of Pyrazolo3,4-dpyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design, JOURNAL OF MEDICINAL CHEMISTRY, 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
Hydrolytic Metabolism of Cyanopyrrolidine DPP-4 Inhibitors Mediated by Dipeptidyl Peptidases, DRUGMETABOLISMANDDISPOSITION, 2019
KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules, BIOINFORMATICS, 2019
Keywords
Drug DesignPharmacologyTraditional MedicineChinese MedicineResearchDevelopmentInnovationTherapeuticsBioinformaticsChemistry
