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11/18/2022
Deep learning methods for drug response prediction in cancer: predominant and emerging trends
Cancer claims millions of lives yearly worldwide. While many therapies h...
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11/04/2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks
The process of screening molecules for desirable properties is a key ste...
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06/13/2021
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
We propose a benchmark to study surrogate model accuracy for protein-lig...
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06/04/2021
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
We developed Distilled Graph Attention Policy Networks (DGAPNs), a curio...
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03/11/2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
Molecules have seemed like a natural fit to deep learning's tendency to ...
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11/25/2020
Learning Curves for Drug Response Prediction in Cancer Cell Lines
Motivated by the size of cell line drug sensitivity data, researchers ha...
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10/20/2020
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
COVID-19 has claimed more 1 million lives and resulted in over 40 millio...
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10/13/2020
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads
The drug discovery process currently employed in the pharmaceutical indu...
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06/01/2020
Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models
We present a new method for understanding the performance of a model in ...
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05/28/2020
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Researchers across the globe are seeking to rapidly repurpose existing d...
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04/30/2020