Pharmulator™ Module: Quantifying Functional Groups and Its Applications in Drug Design
Authors/Creators
- 1. R&D Center, PharmCADD Co. Ltd., 12F, 331, Jungang-daero, Dong-gu, Busan, 48792, Republic of Korea
- 2. R&D Center, PharmCADD Co. Ltd., 12F, 331, Jungang-daero, Dong-gu, Busan, 48792, Republic of Korea and Department of Physics, Pukyong National University, Busan, 48513, Republic of Korea
Description
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
Files
Files
(431.0 MB)
| Name | Size | |
|---|---|---|
|
md5:9a0bfa528a370a7b5e04e52190e73f41
|
524.3 kB | Download |
|
md5:23cc6aaaf1f33c878dd6c02e51e03002
|
45.8 MB | Download |
|
md5:5767019e2bd0397f5b3ab072050ba6d7
|
149.0 kB | Download |
|
md5:be74647d33b24f4f392cc13ed85f000e
|
112.5 MB | Download |
|
md5:e7799f95281a04efb391cba403b29b42
|
231.5 MB | Download |
|
md5:f898e53871369a8792811a867b0acf3a
|
40.6 MB | Download |