Library of compounds intended for use in agro/crop science
15 085 compounds
For the selection of compounds the following criteria were taken into account.
We have identified several motifs/fragments/moieties which are abundant in agrochemicals. We used each of the following criteria for compound selection:
- contains 4 or more atoms of halogen (mostly Cl and F);
- has S-containing aliphatic/aromatic ring;
- contains polar, heteroatom-rich functional groups (e.g. diacyl hydrazines, N-acyl urea etc);
- contains oxazole/oxazoline rings;
- contains cyclopropanes;
- has O-containing aliphatic rings.
- No alcohols, primary amines and secondary amines occur less frequently in agrochemicals;
- No reactive/toxicophore groups (internal medchem filters). At the same time some compounds bearing active halogen (e.g. 2-chloropyridne) were left in the library;
- “Trivial” scaffolds and chemotypes.
- Acidic groups (e.g. carboxylic acids, acylsulfonamides etc.);
- Fsp3-rich molecules;
- Unusual/unique chemotypes/scaffolds/combination of cycles.
The internal diversity filter was used to select the most diverse compounds (Coefficient of diversity: 0.86409).