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• W2093291243 abstract "We introduce a computational scaling methodology that utilizes protein–ligand interaction information extracted from complex crystal structures to enrich similarity searching using structural fingerprints with compound class‐specific information. Scaling factors are derived to emphasize fingerprint bit positions that result from interacting fragments of bound ligands and correspond to frequently occurring structural features. Through interaction‐based scaling, this information is transferred to standard fingerprints of multiple reference compounds. In systematic search calculations, fingerprints scaled on the basis of three‐dimensional information are found to produce higher recall rates of active compounds than alternative types of scaled and non‐scaled fingerprints." @default.
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• W2093291243 date "2009-10-06" @default.
• W2093291243 modified "2023-10-16" @default.
• W2093291243 title "Three-Dimensional Protein-Ligand Interaction Scaling of Two-Dimensional Fingerprints" @default.
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• W2093291243 doi "https://doi.org/10.1111/j.1747-0285.2009.00890.x" @default.
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