Datasets for rapid assessment of virtually synthesizable chemical structures via support vector machine models

Compounds datasets extracted from the ChEMBL 31 database for the 10 biological targets are stored in the "chembl31" folder. These datasets can be used to generate the reaction datasets consisting of active compounds with specific reaction templates. The eMolecules screening library compounds that match specific reaction templates (as reactants) were extracted and stored in the "emolecules" folder. Detail explanation and the usage of these datasets can be found in a Git-Hub repository at https://github.com/iwmspy/SVR-PK .