Fragment Formal Concept Analysis Accurately Classifies Compounds with Closely Related Biological Activities

Fragment formal concept analysis (FragFCA) for compound classification: Signature fragment combinations for compound classes with closely related biological activity were identified using FragFCA. These combinations are used to accurately classify active test compounds on the basis of fragment mapping. FragFCA can extract class‐specific fragment combinations from compounds active against different target families that have signature character and practical utility in compound classification and database searching.

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