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03/27/2023
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations
Publicly available collections of drug-like molecules have grown to comp...
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10/31/2022
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery
Neural Network (NN) models provide potential to speed up the drug discov...
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04/09/2021
High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models
Structure-based Deep Fusion models were recently shown to outperform sev...
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05/17/2020
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
Predicting accurate protein-ligand binding affinity is important in drug...
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11/13/2019
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery
One of the key requirements for incorporating machine learning into the ...
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01/30/2019