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

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