In Silico Resources of Drug-Likeness as a Mirror: What Are We Lacking in Pesticide-Likeness?

Abstract

Unfavorable bioavailability is an important aspect underlying the failure of drug candidates. Computational approaches for evaluating drug-likeness can minimize these risks. Over the past decades, computational approaches for evaluating drug-likeness have sped up the process of drug development and were also quickly derived to pesticide-likeness. As a result of many critical differences between drugs and pesticides, many kinds of methods for drug-likeness cannot be used for pesticide-likeness. Therefore, it is crucial to comprehensively compare and analyze the differences between drug-likeness and pesticide-likeness, which may provide a basis for solving the problems encountered during the evaluation of pesticide-likeness. Here, we systematically collected the recent advances of drug-likeness and pesticide-likeness and compared their characteristics. We also evaluated the current lack of studies on pesticide-likeness, the molecular descriptors and parameters adopted, the pesticide-likeness model on pesticide target organisms, and comprehensive analysis tools. This work may guide researchers to use appropriate methods for developing pesticide-likeness models. It may also aid non-specialists to understand some important concepts in drug-likeness and pesticide-likeness.

Drug Chemical Space as a Guide for New Herbicide Development: A Cheminformatic Analysis

“…Since Lipinski proposed these rules, they have been widely adopted and many alternative formulations have been developed, including several specifically for herbicidal and pesticidal development. 25 Here, we consider a broader set of 40 physicochemical parameters, which can be calculated or predicted relatively easily in RDKit (Table S1), and evaluate the degree to which each can be useful in discriminating between CHs and ADs. For each parameter, we used the Mann−Whitney U parameter 51 to determine whether there was a significant difference in the distribution within each molecular set.…”

“…Due to this similarity between the two development processes, and the need for new herbicidal compounds, there has been an increase in adapting chemoinformatic techniques used in pharmaceutical development toward the development of new herbicides. One major recent area has been the development of quantitative measurements of herbicide-likeness − as an analogy to the quantitative estimate of drug-likeness (QED) . Both of these “likeness” concepts are based on the idea that the requisite physicochemical properties necessary for successful development can be inferred from previous successes.…”

Synthesis of novel N‐(2‐phenyl‐3‐pyridyl) thiadiazole/isothiazole carboxamide analogs as potent plant elicitors

“…Different methods can be used for molecular docking, 40,41 SABP2 as a SA-binding protein, plays an important role in SA-mediated defence signalling. In a docking study, SA, isotianil and 3g were selected as examples to illustrate the binding mode between ligand and receptor.…”

Computer-Assisted Proposition of Promising Aryloxyacetic Acid Derivatives as HPPD Inhibitors

“…The proposal of new pesticides can be more challenging than drug design since environmental effects require more attention . For this reason, new tools have been developed to contribute to pesticide development. , Quantitative structure–activity relationship (QSAR) is the most appropriate in silico technique to evaluate the substituent effects on a response variable and, subsequently, new agrochemical candidates may be proposed using the regression parameters obtained by a QSAR model .…”