| Title |
A database framework for rapid screening of structure-function relationships in PFAS chemistry |
| ID_Doc |
65 |
| Authors |
Su, A; Rajan, K |
| Title |
A database framework for rapid screening of structure-function relationships in PFAS chemistry |
| Year |
2021 |
| Published |
Scientific Data, 8, 1 |
| DOI |
10.1038/s41597-021-00798-x |
| Abstract |
This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data framework maps high dimensional information associated with the SMILES approach of encoding molecular structure with functionality data including bioactivity and physicochemical property. This 'PFAS-Map' is a 3-dimensional unsupervised visualization tool that can automatically classify new PFAS chemistries based on current PFAS classification criteria. We provide examples on how the PFAS-Map can be utilized, including the prediction and estimation of yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes, and the fusion of data from diverse sources. |
| Author Keywords |
|
| Index Keywords |
Index Keywords |
| Document Type |
Other |
| Open Access |
Open Access |
| Source |
Science Citation Index Expanded (SCI-EXPANDED) |
| EID |
WOS:000611878400002 |
| WoS Category |
Multidisciplinary Sciences |
| Research Area |
Science & Technology - Other Topics |
| PDF |
https://www.nature.com/articles/s41597-021-00798-x.pdf
|