EPA, generating such data to inform agency and partner decision making regarding potential human health hazard and risk across the broad landscape of PFASs represents a real-world challenge that HTT coupled with cheminformatic approaches is uniquely designed to address.
Although there are many ways to systematically select a representative subset of structures from a library using different structure-based cheminformatic approaches, in this study predefined, expert-based structural categories were relied upon to characterize the PFAS screening library.
Rarey, "PoseView-molecular interaction patterns at galance," Journal of Cheminformatic, vol.
Hutchison, "Open Babel: an open chemical toolbox," Journal of Cheminformatics, vol.
Dalbergia sissoo, Sophora alopecuroides, and Lathyrus pratensis were selected using cheminformatic strategy and for the rest chemical data were used.
In such cheminformatics strategy, antifungal compounds of plant sources with strong antifungal activity were used as queries to find similar structures.