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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

Fig. 7

Compounds binding mode reconstruction with PDB fragments. The PDB fragments binding mode are characterized with PLIP and represented as binary interactions fingerprints. A compound without structural data is fragmented and its fragments binding mode is extracted from the PDB fragments dataset. The fragments must cover the minimum compound proportion, they must meet the size (mw) thresholds and they must meet the minimum binding mode conservation. Only then, a representative interactions fingerprint is calculated for each independent fragment to later be all merged into one interactions fingerprint representing the binding mode of the full compound

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