Herbicides-Like Library

Weed control is a major task and challenge in agriculture. Currently, scientists have developed multiple strategies to control or remove these unwanted plants, which can cause a lot of damage to crops. The application of herbicides is the main method of removal of the unwanted weed. Successful herbicides usually have desired physico-chemical properties. Development of new herbicides is an urgent issue considering the existence of resistance in plants and the negative impact of some herbicides on the environment.

To facilitate a process of finding new herbicides, BOC Sciences has established a herbicides-like library comprising of 2,000 compounds.

Figure 1. Cluster analysis of physico-chemical parameters of herbicides. (Necla, B. L.; et al. 2021)

Herbicides-Like Library Design

At BOC Sciences, cross-modeling methods that combine Bayesian and pharmacological approaches are available to design this special screening library containing predicted insecticides:

1. We cluster known herbicides into five training sets which will be used for the subsequent pharmacophore modeling
2. Then, these pharmacophore models are optimized and validated using these training sets combined with different pharmacophore characteristics and exclusion volumes
3. Our teams carry out screening campaigns
4. We also utilize multiple mathematical apparatus to calculate compounds activity
5. The obtained results are rescored using two well-designed rescoring functions: the first one is developed based on pharmacophore feature weights and the second one is designed based on molecular descriptors (QSAR)
6. The Bayesian models are constructed to estimate how physicochemical parameters, including structural (fingerprints) of the compounds are similar to the template herbicides
7. We collect the compounds with the highest scores selected from pharmacophore modeling, and compare them with top-scored compounds obtained from Bayesian modeling
8. Finally, only compounds selected by these two methods and visual analysis will be included in our library

Figure 2. Next-generation pesticides. (Sukhoverkov, K. V.; et al. 2020)

Herbicides-Like Library Characteristics

• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• All compounds are continually updated
• Compound cherry-picking service is provided

What We Deliver

• Delivered within 2 weeks in any customer-preferred format
• Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
• All compounds have a minimum purity of 90% assessed by ¹H NMR and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of Herbicides-Like Library design at competitive prices for global customers. Personalized and customized services of Herbicides-Like Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!