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Found 5 papers, 4 papers with code
SiteFerret: beyond simple pocket identification in proteins
We present a novel method for the automatic detection of pockets on protein molecular surfaces.
SHREC 2022: Protein-ligand binding site recognition
This paper presents the methods that have participated in the SHREC 2022 contest on protein-ligand binding site recognition.
SHREC 2021: Retrieval and classification of protein surfaces equipped with physical and chemical properties
This paper presents the methods that have participated in the SHREC 2021 contest on retrieval and classification of protein surfaces on the basis of their geometry and physicochemical properties.
Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers
The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow.
Distributed Kernel K-Means for Large Scale Clustering
However, the systematic application of the kernelized version of k-means is hampered by its inherent square scaling in memory with the number of samples.
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