Abstract

Widespread use of herbicides results in the global increase in weed resistance. The rotational use of herbicides according to their modes of action (MoAs) and discovery of novel phytotoxic molecules are the two strategies used against the weed resistance. Herein, Random Forest modeling was used to build predictive models and establish comprehensive characterization of structure–activity relationships underlying herbicide classifications according to their MoAs and weed selectivity. By combining the predictive models with herbicide-likeness rules defined by selected molecular features (numbers of H-bond acceptors and donors, logP, topological and relative polar surface area, and net charge), the virtual stepwise screening platform is proposed for characterization of small weight molecules for their phytotoxic properties. The screening cascade was applied on the data set of phytotoxic natural products. The obtained results may be valuable for refinement of herbicide rotational program as well as for discovery of novel herbicides primarily among natural products as a source for molecules of novel structures and novel modes of action and translocation profiles as compared with the synthetic compounds.

Highlights

  • Widespread use of herbicides results in the global increase in weed resistance

  • The multi- classification of herbicides according to MoAs in terms of subsets of various kinds of molecular descriptors was performed by Random Forest (RF) modelling

  • The hybrid BCUT descriptors were not efficient as MACCS fp in differentiation of herbicides with different MoAs they are known for their usefulness in description of chemical d­ iversity[38]

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Summary

Introduction

The rotational use of herbicides according to their modes of action (MoAs) and discovery of novel phytotoxic molecules are the two strategies used against the weed resistance. Sub-classification to the chemical families according to possessing common fragment(s) was made in order to refine herbicide rotation scheme and increase its efficiency against the weed resistance. The sub-partition of MoA classes into chemical families is in the line with this assumption Such an assumption does not imply that compounds which are structurally dissimilar may not have the same SoA/MoA what may afflict the usage of the classification schemes in the rotational anti-resistance strategy. General mode of action–targeted biological process Fatty acid biosynthesis Amino acid synthesis (Leu, Ile, Val) Photosynthesis (electron transfer)

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