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04/13/2023
Enhancing Model Learning and Interpretation Using Multiple Molecular Graph Representations for Compound Property and Activity Prediction
Graph neural networks (GNNs) demonstrate great performance in compound p...
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04/10/2023
Faster Lead Optimization Mapper Algorithm for Large-Scale Relative Free Energy Perturbation
In recent years, free energy perturbation (FEP) calculations have garner...
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05/04/2022
Compound virtual screening by learning-to-rank with gradient boosting decision tree and enrichment-based cumulative gain
Learning-to-rank, a machine learning technique widely used in informatio...
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05/08/2021
MEGADOCK-GUI: a GUI-based complete cross-docking tool for exploring protein-protein interactions
Information on protein-protein interactions (PPIs) not only advances our...
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06/16/2020
High-performance cloud computing for exhaustive protein-protein docking
Public cloud computing environments, such as Amazon AWS, Microsoft Azure...
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07/02/2019
Molecular activity prediction using graph convolutional deep neural network considering distance on a molecular graph
Machine learning is often used in virtual screening to find compounds th...
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05/04/2017
