Binding affinities of natural products derived from structure-based virtual screening towards cancer-associated drug-resistant kinase mutants
Description
The dataset consists of two excel files. NaturalProducts_properties file has the list of 5,401 natural products (438 acetogenins, 813 alkaloids, 2295 flavonoids, 269 saponins, 562 terpenoids, 388 withanolides and 636 xanthones) along with their compound IDs, synonyms, molecular weights, molecular formulae and SMILES. NaturalProducts_BEs_PyRx file has the binding energies (kcal/mol) for wild type and mutant ABL (E255K & T315I), PDGFRalpha (T674I & D842V), cKIT (V559D & D816V), FLT3 (N676K & F691I), EGFR (L858R & T790M) and ERBB2 (L755S & T798M) kinases derived from the structure-based virtual screening carried out by the PyRx software. The data is useful for researchers to identify potential drug-lead molecules for further experimental verification of binding energy data in a mutant-selective and kinase-specific way. Further, multi-kinase inhibitors of potential application in specific cancers can also be identified.