Anti-target chemical-space coverage of Indian medicinal plant phytochemicals
Computational safety evaluation of phytochemical libraries commonly relies on models trained on experimentally tested compounds and applied to much larger and chemically diverse collections. An important but often overlooked question is whether predicted compounds are adequately represented within the experimental chemical space underlying these models. Here, we examined this question for the…
We haven't written up this one. bioRxiv has the full story — the link below goes straight to it.
