MycPermCheck: The Mycobacterium tuberculosis permeability prediction tool for small molecules SUPPLEMENT S3: DESCRIPTION AND EVALUATION OF PADEL-DESCRIPTOR BASED MODEL Descriptor selection

  • Published 2012


As an alternative to the QikProp model, which is based on the commercial Schrödinger software, an additional regression model was derived. This model is based solely on descriptors of the open-source descriptor calculation package PaDEL-Descriptor (Yap, 2011). Since PaDEL provides descriptors in an overwhelming quantity (863 descriptors), a first approach… (More)

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