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Pharmaceutical-inspired insecticide discovery: Artificial intelligence, chemoinformatics, and target-based design for next-generation insect control.

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Τίτλος: Pharmaceutical-inspired insecticide discovery: Artificial intelligence, chemoinformatics, and target-based design for next-generation insect control.
Συγγραφείς: Ogungbite OC; Department of Plant Science and Biotechnology, Ekiti State University, Ado-Ekiti, Nigeria. Electronic address: olaniyi2oguns@gmail.com., Ogungbite AB; Department of Computer Science, University of South Africa, Florida Campus, South Africa., Ogunlade B; Molecular Pharmacology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland, USA., Akinluyi ET; Department of Chemistry, University of Alberta, Edmonton, Canada.
Πηγή: Pesticide biochemistry and physiology [Pestic Biochem Physiol] 2026 Aug; Vol. 222, pp. 107190. Date of Electronic Publication: 2026 Jun 04.
Τύπος έκδοσης: Journal Article; Review
Γλώσσα: English
Στοιχεία περιοδικού: Publisher: Academic Press Country of Publication: United States NLM ID: 1301573 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1095-9939 (Electronic) Linking ISSN: 00483575 NLM ISO Abbreviation: Pestic Biochem Physiol Subsets: MEDLINE
Imprint Name(s): Original Publication: New York Ny : Academic Press
Ιατρικοί όροι (MeSH): Insecticides*/pharmacology , Insecticides*/chemistry , Insect Control*/methods , Artificial Intelligence* , Drug Discovery* , Cheminformatics*, Insecta/drug effects ; Animals ; Drug Design
Περίληψη: This review examines how pharmaceutical-inspired discovery logic can help revitalize insecticide innovation by integrating target-based design, chemoinformatics, and artificial intelligence into a more structured discovery pipeline. It outlines the innovation deficit in insecticide discovery and explains why pharmaceutical concepts such as validated target selection, hit-to-lead progression, multi-parameter optimization, and Design-Make-Test-Analyze cycles provide a useful conceptual model for insect-control discovery. The review evaluates established and emerging insect molecular targets, including classical neurophysiological targets and underexploited insect-selective pathways, with attention to structural tractability, ortholog-based selectivity, and resistance relevance. It further synthesizes the roles of chemoinformatics and artificial intelligence in molecular representation, virtual screening, activity prediction, structure-based design, active learning, generative design, and safety-aware optimization. Particular attention is given to the opportunities and limitations of these approaches in the context of sparse insect-specific datasets, uneven assay standardization, applicability-domain constraints, and the persistent gap between computational promise and field-usable products. The review also considers repurposing strategies, scaffold innovation, selectivity and pollinator safety, environmental sustainability, resistance-informed design, and the translational barriers that limit movement from in silico leads to deployable insecticides. Overall, the evidence suggests that the strongest future for insecticide discovery lies not in artificial intelligence alone, but in a connected discovery ecosystem that links target biology, structural insight, chemistry, predictive modeling, validation practice, and sustainability-oriented design.
(Copyright © 2026 Elsevier Inc. All rights reserved.)
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Contributed Indexing: Keywords: Artificial intelligence; Chemoinformatics; Crop protection; Insecticide discovery; Molecular targets; Target-based design
Substance Nomenclature: 0 (Insecticides)
Entry Date(s): Date Created: 20260723 Date Completed: 20260723 Latest Revision: 20260723
Update Code: 20260724
DOI: 10.1016/j.pestbp.2026.107190
PMID: 42493009
Βάση Δεδομένων: MEDLINE
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  Data: Pharmaceutical-inspired insecticide discovery: Artificial intelligence, chemoinformatics, and target-based design for next-generation insect control.
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  Data: <searchLink fieldCode="AU" term="%22Ogungbite+OC%22">Ogungbite OC</searchLink>; Department of Plant Science and Biotechnology, Ekiti State University, Ado-Ekiti, Nigeria. Electronic address: olaniyi2oguns@gmail.com.<br /><searchLink fieldCode="AU" term="%22Ogungbite+AB%22">Ogungbite AB</searchLink>; Department of Computer Science, University of South Africa, Florida Campus, South Africa.<br /><searchLink fieldCode="AU" term="%22Ogunlade+B%22">Ogunlade B</searchLink>; Molecular Pharmacology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland, USA.<br /><searchLink fieldCode="AU" term="%22Akinluyi+ET%22">Akinluyi ET</searchLink>; Department of Chemistry, University of Alberta, Edmonton, Canada.
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  Data: <searchLink fieldCode="JN" term="%221301573%22">Pesticide biochemistry and physiology</searchLink> [Pestic Biochem Physiol] 2026 Aug; Vol. 222, pp. 107190. <i>Date of Electronic Publication: </i>2026 Jun 04.
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  Data: Journal Article; Review
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  Data: <i>Original Publication</i>: New York Ny : Academic Press
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  Data: <searchLink fieldCode="MM" term="%22Insecticides%22">Insecticides*</searchLink>/<searchLink fieldCode="MM" term="%22Insecticides+pharmacology%22">pharmacology</searchLink> <br /><searchLink fieldCode="MM" term="%22Insecticides%22">Insecticides*</searchLink>/<searchLink fieldCode="MM" term="%22Insecticides+chemistry%22">chemistry</searchLink> <br /><searchLink fieldCode="MM" term="%22Insect+Control%22">Insect Control*</searchLink>/<searchLink fieldCode="MM" term="%22Insect+Control+methods%22">methods</searchLink> <br /><searchLink fieldCode="MM" term="%22Artificial+Intelligence%22">Artificial Intelligence*</searchLink> <br /><searchLink fieldCode="MM" term="%22Drug+Discovery%22">Drug Discovery*</searchLink> <br /><searchLink fieldCode="MM" term="%22Cheminformatics%22">Cheminformatics*</searchLink><br /><searchLink fieldCode="MH" term="%22Insecta%22">Insecta</searchLink>/<searchLink fieldCode="MH" term="%22Insecta+drug+effects%22">drug effects</searchLink> ; <searchLink fieldCode="MH" term="%22Animals%22">Animals</searchLink> ; <searchLink fieldCode="MH" term="%22Drug+Design%22">Drug Design</searchLink>
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  Data: This review examines how pharmaceutical-inspired discovery logic can help revitalize insecticide innovation by integrating target-based design, chemoinformatics, and artificial intelligence into a more structured discovery pipeline. It outlines the innovation deficit in insecticide discovery and explains why pharmaceutical concepts such as validated target selection, hit-to-lead progression, multi-parameter optimization, and Design-Make-Test-Analyze cycles provide a useful conceptual model for insect-control discovery. The review evaluates established and emerging insect molecular targets, including classical neurophysiological targets and underexploited insect-selective pathways, with attention to structural tractability, ortholog-based selectivity, and resistance relevance. It further synthesizes the roles of chemoinformatics and artificial intelligence in molecular representation, virtual screening, activity prediction, structure-based design, active learning, generative design, and safety-aware optimization. Particular attention is given to the opportunities and limitations of these approaches in the context of sparse insect-specific datasets, uneven assay standardization, applicability-domain constraints, and the persistent gap between computational promise and field-usable products. The review also considers repurposing strategies, scaffold innovation, selectivity and pollinator safety, environmental sustainability, resistance-informed design, and the translational barriers that limit movement from in silico leads to deployable insecticides. Overall, the evidence suggests that the strongest future for insecticide discovery lies not in artificial intelligence alone, but in a connected discovery ecosystem that links target biology, structural insight, chemistry, predictive modeling, validation practice, and sustainability-oriented design.<br /> (Copyright © 2026 Elsevier Inc. All rights reserved.)
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  Data: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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  Data: <i>Keywords: </i>Artificial intelligence; Chemoinformatics; Crop protection; Insecticide discovery; Molecular targets; Target-based design
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  Data: 0 (Insecticides)
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