Yu Kang

发表

Kinome-wide polypharmacology profiling of small molecules by multi-task graph isomorphism network approach

Tingjun Hou, Zhe Wang, Dongsheng Cao, 2022, Acta pharmaceutica Sinica. B.

Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism

Jike Wang, Tingjun Hou, Zhe Wang, 2022, J. Chem. Inf. Model..

Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation

Huanxiang Liu, Tingjun Hou, Yuwei Yang, 2022, J. Chem. Inf. Model..

The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction

Tingjun Hou, Lei Xu, Zhe Wang, 2021, Journal of Cheminformatics.

Discovery of Herbacetin as a Novel SGK1 Inhibitor to Alleviate Myocardial Hypertrophy

Xiaoping Zhao, Shujing Zhang, Yi Wang, 2021, Advanced science.

Discovery of novel non-nucleoside inhibitors with high potency and selectivity for DNA methyltransferase 3A.

Dan Li, Tingjun Hou, Zhe Wang, 2022, European journal of medicinal chemistry.

Boosting Protein-Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer.

P. Pan, Tingjun Hou, Lei Xu, 2022, Journal of medicinal chemistry.

ReMODE: a deep learning-based web server for target-specific drug design

Jike Wang, Chang-Yu Hsieh, P. Pan, 2022, J. Cheminformatics.

A unified drug–target interaction prediction framework based on knowledge graph and recommendation system

Jiming Chen, Shibo He, Tingjun Hou, 2021, Nature Communications.

InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions.

Jike Wang, Tingjun Hou, Lei Xu, 2021, Journal of medicinal chemistry.

Machine learning methods for pKaprediction of small molecules: advances and challenges.

P. Pan, Tingjun Hou, Yu Kang, 2022, Drug discovery today.

MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Chemical science.

Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Jike Wang, Chang-Yu Hsieh, P. Pan, 2023, Nature communications.

Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials

Tingjun Hou, Yu Kang, Xin Hong, 2023, J. Chem. Inf. Model..

Deep Generation Model Guided by the Docking Score for Active Molecular Design.

Chang-Yu Hsieh, Tingjun Hou, Yuwei Yang, 2023, Journal of chemical information and modeling.

Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?

Huanxiang Liu, Tingjun Hou, Lei Xu, 2023, Briefings Bioinform..

Integrating multi-modal deep learning on knowledge graph for the discovery of synergistic drug combinations against infectious diseases

Shibo He, Chang-Yu Hsieh, Dan Li, 2023, Cell Reports Physical Science.

FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization.

Jike Wang, P. Pan, Dan Li, 2023, Journal of medicinal chemistry.

ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling

Chang-Yu Hsieh, Guangyong Chen, Hongyan Du, 2023, Nature Machine Intelligence.

Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network

Chang-Yu Hsieh, Guangyong Chen, P. Pan, 2023, 2308.02172.

Efficient and accurate large library ligand docking with KarmaDock

Chang-Yu Hsieh, Guangyong Chen, Zhe Wang, 2023, Nature Computational Science.

ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction

Junmei Wang, Chang-Yu Hsieh, Tingjun Hou, 2022, J. Chem. Inf. Model..

Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems.

Yaoquan Tu, Tingjun Hou, Yu Kang, 2023, The journal of physical chemistry letters.

A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers

Chang-Yu Hsieh, P. Pan, Dan Li, 2023, Chemical science.

On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate

Tingjun Hou, Mojie Duan, Na Liu, 2023, J. Chem. Inf. Model..

Deep-learning-based prediction framework for protein-peptide interactions with structure generation pipeline

Huiyong Sun, P. Pan, Dejun Jiang, 2024, Cell Reports Physical Science.

Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening.

Xujun Zhang, Yu Kang, Haotian Zhang, 2024, Accounts of chemical research.

Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space

P. Pan, Gaoqi Weng, Xiaojun Yao, 2024, J. Chem. Inf. Model..

Learning on topological surface and geometric structure for 3D molecular generation

Guangyong Chen, P. Pan, Gaoqi Weng, 2023, Nature Computational Science.

ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions

P. Pan, Dan Li, Tingjun Hou, 2023, Briefings Bioinform..

TB-IECS: an accurate machine learning-based scoring function for virtual screening

P. Pan, Tingjun Hou, Chao Shen, 2023, Journal of Cheminformatics.

Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions.

Jike Wang, P. Pan, Dan Li, 2023, Journal of Medicinal Chemistry.

CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training

P. Pan, Xujun Zhang, Jianfei Song, 2023, Chemical science.

Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation

P. Pan, Xujun Zhang, Zhenxing Wu, 2024, ArXiv.

SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning

Yu Kang, Tiantao Liu, Tingjun Hou, 2023, JACS Au.

Recent advances in the development of DprE1 inhibitors using AI/CADD approaches.

Dan Li, Ruolan Xu, Yu Kang, 2024, Drug discovery today.

Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios.

Yu Kang, Xiaorui Wang, Huanxiang Liu, 2024, Journal of chemical information and modeling.

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery

Hongyan Du, Dejun Jiang, Xujun Zhang, 2024, J. Chem. Inf. Model..

Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes

Dejun Jiang, Xujun Zhang, Yu Kang, 2024, J. Chem. Inf. Model..

A flexible data-free framework for structure-based de novo drug design with reinforcement learning

P. Pan, Dan Li, Hongyan Du, 2023, Chemical science.

Integrative Modeling of PROTAC-Mediated Ternary Complexes.

Dan Li, Tingjun Hou, Gaoqi Weng, 2021, Journal of medicinal chemistry.

Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency

Guangyong Chen, P. Pan, Xujun Zhang, 2023, Briefings in bioinformatics.

Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization.

P. Pan, Zhe Wang, Yu Kang, 2024, Journal of chemical theory and computation.

Artificial intelligence methods in kinase target profiling: advances and challenges.

Yu Kang, Huanxiang Liu, Shukai Gu, 2023, Drug discovery today.

AttABseq: an attention-based deep learning prediction method for antigen–antibody binding affinity changes based on protein sequences

Dejun Jiang, Qing Ye, Yu Kang, 2024, Briefings Bioinform..