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Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries
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DOI：10.1021/acs.jcim.4c01980.png)
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Abstract
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The screening of chemical libraries is an essential starting point in the drug discovery process. While some researchers desire a more thorough screening of drug targets against a narrower scope of molecules, it is not uncommon for diverse screening sets to be favored during the early stages of drug discovery. However, a cost burden is associated with the screening of molecules, with potential drawbacks if particular areas of chemical space are needlessly overrepresented. To facilitate triaged sampling of chemical libraries and other collections of molecules, we have developed Dedenser, a tool for the downsampling of chemical clusters. Dedenser functions by reducing the membership of clusters within chemical point clouds while maintaining the initial topology or distribution in chemical space. Dedenser is a Python package that utilizes Hierarchical Density-Based Spatial Clustering of Applications with Noise to first identify clusters present in 3D chemical point clouds and then downsamples by applying Poisson disk sampling to clusters based on either their volume or density in chemical space. A command line interface tool and graphic user interface are available with Dedenser, which allow for the generation of chemical point clouds, using Mordred for QSAR descriptor calculations and uniform manifold approximation and projection for 3D embedding, as well as visualization. We hope that Dedenser will serve the community by enabling quick access to reduced collections of molecules that are representative of larger sets and selecting even distributions of molecules within clusters rather than single representative molecules from clusters. All code for Dedenser is open source and available at https://github.com/MSDLLCpapers/dedenser.
Keywords:
DIVERSITY QUANTIFICATION
VISUAL CHARACTERIZATION
DRUG DISCOVERY
DESIGN
SPACE
VISUALIZATION
SELECTION
ACCESSIBILITY
GENERATION
TOOL
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