The Application of Quantitative Design Strategies in Pesticide Discovery

Plummer, Ernest L.

doi:10.1002/9780470125786.ch4

Cited by 15 publications

(2 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As highlighted by the present review, computational tools in the form of QSAR and molecular modeling can greatly impact a discovery program by inspiring new insights, unexpected new directions, and under the right circumstances, new products. The impact of these computational tools on the discovery of the synthetic mimics of the spinosyns is yet another recent example of the influence that QSAR and other computational methods have had on the discovery of crop protection products 66–68 from a NP starting point. However, the reduction of a large macrolide to structurally simpler synthetic mimic is certainly a first for crop protection chemistry and, to the best of our knowledge, for pharmaceuticals as well 19,20 .…”

Section: Discussionmentioning

confidence: 99%

The spinosyns, spinosad, spinetoram, and synthetic spinosyn mimics ‐ discovery, exploration, and evolution of a natural product chemistry and the impact of computational tools

Sparks¹,

Crouse

Benkő

et al. 2020

Pest Management Science

View full text Add to dashboard Cite

Natural products (NPs) have long been a source of insecticidal crop protection products. Like many macrolide NPs, the spinosyns originated from a soil inhibiting microorganism (Saccharopolyspora spinosa). More than 20 years after initial registration, the spinosyns remain a unique class of NP‐based insect control products that presently encompass two insecticidal active ingredients, spinosad, a naturally occurring mixture of spinosyns, and spinetoram, a semi‐synthetic spinosyn product. The exploration and exploitation of the spinosyns has, unusually, been tied to an array of computational tools including artificial intelligence (AI)‐based quantitative structure activity relationship (QSAR) and most recently computer‐aided modeling and design (CAMD). The AI‐based QSAR directly lead to the discovery of spinetoram, while the CAMD studies have recently resulted in the discovery and building of a series of synthetic spinosyn mimics. The most recent of these synthetic spinosyn mimics show promise as insecticides targeting lepidopteran insect pests as demonstrated by field studies wherein the efficacy has been shown to be comparable to spinosad and spinetoram. These and a range of other aspects related to the exploration of the spinosyns over the past 30 years are reviewed herein. © 2020 Society of Chemical Industry

show abstract

Section: Discussionmentioning

confidence: 99%

The spinosyns, spinosad, spinetoram, and synthetic spinosyn mimics ‐ discovery, exploration, and evolution of a natural product chemistry and the impact of computational tools

Sparks¹,

Crouse

Benkő

et al. 2020

Pest Management Science

View full text Add to dashboard Cite

show abstract

“…From an ideal point of view a set of molecules selected to carry out a QSAR study should cover all factors that affect activity 31 . The vast majority of variance in the physicochemical properties of a compound is contained in the information space described generically by factors representing lipophilicity, electronic factors, and size or shape.…”

Section: Methods Model and Calculationsmentioning

confidence: 99%

Modeling the Relationships Between Molecular Structure and Inhibition of Virus-Induced Cytophatic Effects: Anti-Hiv-1 and Anti-H1n1 (Influenza A) Activities as Examples

Alarcón¹,

Gatica-Díaz²,

Gómez-Jeria³

2013

J. Chil. Chem. Soc.

View full text Add to dashboard Cite

In this paper we tested the hypothesis that the building up of model-based methods to correlate molecular structure with the concentration required for the production of some biological effects such as giant cell formation, reduction of the number of viable cells, etc. is possible. We provide data supporting this model presenting structure-relationships results for two sets of molecules displaying inhibitory activity against some effects of HIV-1 and H1N1 viruses. The local atomic reactivity indices were calculated at the ZINDO/1 level of the theory. We found several statistically significant equations showing that some process is charge-, orbital-and/or steric-controlled. The main and most important conclusion is that the method, originally designed only for in vitro molecule-site equilibrium constants, nicely works for other properties like cytopathicity protection and cytostatic concentrations. This opens an entirely new research field and raises the possibility that this methodology be applied to other types of reports of biological activity data. We conjecture that this method is superior to the Hansch approach and that it is related in a still unknown form to the Hammett methodology.

show abstract

Drug Design

Boyd¹

1998

Encyclopedia of Computational Chemistry

View full text Add to dashboard Cite

The Application of Quantitative Design Strategies in Pesticide Discovery

Cited by 15 publications

References 29 publications

The spinosyns, spinosad, spinetoram, and synthetic spinosyn mimics ‐ discovery, exploration, and evolution of a natural product chemistry and the impact of computational tools

The spinosyns, spinosad, spinetoram, and synthetic spinosyn mimics ‐ discovery, exploration, and evolution of a natural product chemistry and the impact of computational tools

Modeling the Relationships Between Molecular Structure and Inhibition of Virus-Induced Cytophatic Effects: Anti-Hiv-1 and Anti-H1n1 (Influenza A) Activities as Examples

Drug Design

Contact Info

Product

Resources

About