Tingjun Hou
cadd.zju.edu.cn
0000-0001-7227-2580
15 papers found
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Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein–Cyclic Peptide Complexes
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules
Learning on topological surface and geometric structure for 3D molecular generation
How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation
Molecular Generation with Reduced Labeling through Constraint Architecture
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction Predictions
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein–Ligand Binding Free Energy Calculations
Mining Toxicity Information from Large Amounts of Toxicity Data
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities
Structural Analysis and Identification of Colloidal Aggregators in Drug Discovery
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
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