Compounds for Agricultural Chemistry

For the reasons mentioned above, agricultural compounds have unique requirements. They must be able to withstand all climatic conditions, including humidity and direct sunlight, without degradation. Due to their increased environmental exposure, these compounds should not accumulate in ecosystems to avoid unexpected long-term damage.

These considerations influence the prevalence of certain functional groups. While these groups might be considered harmless or even advantageous in pharmaceuticals, they can be undesirable in agricultural compounds. Nitro groups are usually more avoided in drug-like compounds compared to their agricultural counterparts. Furthermore, their average size may differ from that of drug-like molecules. From these individual aspects and the fact that they do not necessarily need to adhere to the rule of five—since they are ideally not intended to be bioavailable—it can be inferred that, while they share some overlap with pharmaceuticals in terms of safety profiles, they can also cover distinctly different areas of chemical space.

If one could phrase it as such, out of necessity, most companies continue to source compounds from catalogs primarily tailored to the needs of the pharmaceutical industry when searching for new compounds. Regardless of the parameters described above, these catalogs often exclude undesirable functional groups and properties that might, however, be relevant for agricultural chemistry.

Combinatorial Chemical Spaces represent the next generation of compound libraries. They contain building blocks and reactions on how to combine them, which, with the right starting materials, can lead to nearly infinite possible compounds that can then be synthesized conveniently in one or two steps as needed.

Due to their design, it is no longer strictly necessary to filter these separately for compounds that meet specific criteria (e.g., drug-like). The corresponding search algorithms retrieve only structures that are relevant to begin with. This enables the search of billions or even trillions of entries for relevant structures within appropriate chemical spaces. As a result, the hunting grounds for companies specializing in agricultural chemistry are significantly expanded.

SpaceMACS supports SMARTS patterns as definitions for searches, which is particularly useful when looking for new agricultural compounds. For example, if you want to target a specific pest class or expand a popular pharmacophore with new substance classes, SMARTS definitions allow for precise targeting. You can define electron-withdrawing groups that increase the acidity of compounds, making them more likely to accumulate in plant pathways and trigger the desired effects.

SMARTS is an incredibly versatile tool with a wide range of applications in agricultural chemistry, enabling more tailored and efficient searches for compounds of interest.