Pharmulator™ Module: Quantifying Functional Groups and Its Applications in Drug Design

MS-Excel-1.xlsx: It contains SMILES codes of the training and test sets along with their GHS classification MS-Excel-2.xlsx: It contains SMILES codes of the 8993 chemicals and their experimental aqueous solubility parameters and FGs, Morgan and MACCS-based structural descriptor values MS-Excel-3.xlsx: It contains the DrugBank IDs, SMILES codes and number of FG occurrences (binary string) of the 2356 drug molecules MS-Excel-4.xlsx: It contains SMILES codes as well as FGs descriptors for the entire training sets, balanced training sets and final test sets MS-Excel-5.xlsx: It contains SMILES codes as well as Morgan descriptors for the entire training sets, balanced training sets and final test sets MS-Excel-6.xlsx: It contains SMILES codes as well as MACCS descriptors for the entire training sets, balanced training sets and final test sets