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Found 6 papers, 5 papers with code
PASSerRank: Prediction of Allosteric Sites with Learning to Rank
One of the major challenges in allosteric drug research is the identification of allosteric sites.
LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
Based on this characteristic, we proposed a new adaptive sampling method, latent space assisted adaptive sampling for protein trajectories (LAST), to accelerate the exploration of protein conformational space.
Time Series Prediction by Multi-task GPR with Spatiotemporal Information Transformation
Making an accurate prediction of an unknown system only from a short-term time series is difficult due to the lack of sufficient information, especially in a multi-step-ahead manner.
Accurate ADMET Prediction with XGBoost
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety.
ivis Dimensionality Reduction Framework for Biomacromolecular Simulations
Molecular dynamics (MD) simulations have been widely applied to study macromolecules including proteins.
Residual-Recursion Autoencoder for Shape Illustration Images
Shape illustration images (SIIs) are common and important in describing the cross-sections of industrial products.
