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Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data

Jelena Tošović, Domagoj Fijan, Marko Jukič, Urban Bren

2022Journal of Chemical Information and Modeling18 citationsDOIOpen Access PDF

Abstract

virulence protein SiaP as well as with the previous computational results on thermolysin. We observed excellent agreement with the literature and were also able to provide additional insights into the orientations of the conserved water molecules, highlighting the key interactions which stabilize them. The source code of our approach, as well as the utility tools used for visualization, are freely available on GitHub.

Topics & Concepts

Cluster analysisComputer scienceIdentification (biology)Computational biologyData miningVisualizationThermolysinBiological systemChemistryBiologyMachine learningEcologyBiochemistryTrypsinEnzymeProtein Structure and DynamicsMass Spectrometry Techniques and ApplicationsComputational Drug Discovery Methods
Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data | Litcius