A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors. Despite the
Deposited are three data sets containing compounds with multi- or single-target activity, which were assembled from the PubChem BioAssay database for promiscuity predictions [1]. The design and compos
A novel 2D Scaffold FingerPrint (SFP) for mining ring fragments is presented. The rings are described not only by their topology, shape, and pharmacophoric features (hydrogen-bond acceptors and donors