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07/03/2023
A versatile deep learning-based protein-ligand interaction prediction model for accurate binding affinity scoring and virtual screening
Protein–ligand interaction (PLI) prediction is critical in drug discover...
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04/20/2023
A 2D Graph-Based Generative Approach For Exploring Transition States Using Diffusion Model
The exploration of transition state (TS) geometries is crucial for eluci...
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11/25/2021
Fragment-based molecular generative model with high generalization ability and synthetic accessibility
Deep generative models are attracting great attention for molecular desi...
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08/22/2020
PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions
Recently, deep neural network (DNN)-based drug-target interaction (DTI) ...
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05/31/2019
Scaffold-based molecular design using graph generative model
Searching new molecules in areas like drug discovery often starts from t...
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04/17/2019
Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks
Accurate prediction of drug-target interaction (DTI) is essential for in...
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03/20/2019
Uncertainty quantification of molecular property prediction with Bayesian neural networks
Deep neural networks have outperformed existing machine learning models ...
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06/15/2018
Molecular generative model based on conditional variational autoencoder for de novo molecular design
We propose a molecular generative model based on the conditional variati...
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05/28/2018