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A new chemoinformatic approach, called Mapping of Activity through Dichotomic Scores, is introduced. Its goal is the supervised projection of molecules, represented with strings of binary digits expressing the presence or absence of selected structural features, onto a novel 2‐dimensional space, which highlights regions of active (inactive) molecules of interest. At the same time, variables are projected...
Molecular descriptors capture diverse structural information of molecules and are a prerequisite for ligand‐based similarity searching. In this study, we introduce topological matrix‐based descriptors to virtual screening for hit discovery. We evaluated the usefulness of matrix‐based descriptors in a retrospective setting and compared them with topological pharmacophore descriptors. Special attention...
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