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Fig. 11 | Journal of Cheminformatics

Fig. 11

From: Chemoinformatics and structural bioinformatics in OCaml

Fig. 11

Graphical annotation of a query molecule using a BILD file generated by the ACPC software for viewing with UCSF Chimera. A query molecule of the CDK2 protein target is annotated in the electrostatic space, based on atomic contributions to AUC. Transparent green balls highlight atoms which if masked (their contribution is removed from the molecular encoding/fingerprint) would decrease the AUC reached by this molecule in a similarity search

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