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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery

Fig. 2

Pipeline Pilot protocol for chemical-physical properties filtering and "Bemis-Murcko Assemblies" clustering. Components in Pipeline Pilot protocol and the parameter cutoffs are illustrated here and also in supplementary additional file 2. Chemical-physical property calculation including molecular weight (Molecular_weight), AlogP, molecular polar surface area (Molecular_PolarSurfaceArea or PSA), and number of rotatable bonds (Num_RotatableBonds)

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Journal of Cheminformatics

ISSN: 1758-2946

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