ArticleJournal of cheminformatics2014
Quantitative estimation of pesticide-likeness for agrochemical discovery.
Article in Journal of cheminformatics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- Larvicidal Activity, GC-MS Profiling and Multitarget Molecular Docking of Essential Oils fromMolecules (Basel, Switzerland) · 2026Article
- FLiP-Z by Zimeck: A Python-Based Machine-Learning Tool for Predicting Fungicide-Likeness of Organic Molecules.International journal of molecular sciences · 2026Article
- Scoring pesticide-likeness of organic compounds via explainable one-class machine learning.Molecular diversity · 2026Article
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- Glycine Betaine-Functionalized Ionic Liquids: Design of Versatile Bioplatform for Incorporating Biologically Active Moieties into Cations.ACS medicinal chemistry letters · 2025Article
- Insecticidal and Bactericidal Activities ofTurkish journal of pharmaceutical sciences · 2025Article
- The high potential of methyl laurate as a recyclable competitor to conventional toxic solvents in [3 + 2] cycloaddition reactions.Beilstein journal of organic chemistry · 2025Article
- AlgicideDB: a comprehensive database enhanced by large language models for algicide management and discovery.Frontiers in microbiology · 2025Article
- ChemFREE: a one-stop comprehensive platform for ecological and environmental risk evaluation of chemicals in one health world.Nucleic acids research · 2024Article
- Structure-guided computational insecticide discovery targetingJournal of biomolecular structure & dynamics · 2024Article
- Article
- An In Silico Analysis of Synthetic and Natural Compounds as Inhibitors of Nitrous Oxide Reductase (NToxics · 2023Article
- Cheminformatics and artificial intelligence for accelerating agrochemical discovery.Frontiers in chemistry · 2023Review
- Virtual screening of natural products against 5-enolpyruvylshikimate-3-phosphate synthase using the Anagreen herbicide-like natural compound library.RSC advances · 2022Article
- Homology Modeling and Molecular Docking Approaches for the Proposal of Novel Insecticides against the African Malaria Mosquito (Molecules (Basel, Switzerland) · 2022Article
- What makes a molecule a pre- or a post-herbicide - how valuable are physicochemical parameters for their design?Pest management science · 2021Review
- Structure-Activity Relationship of Phytotoxic Natural 10-Membered Lactones and Their Semisynthetic Derivatives.Journal of fungi (Basel, Switzerland) · 2021Article
- Comprehensive machine learning based study of the chemical space of herbicides.Scientific reports · 2021Article
- Predicting cell-penetrating peptides using machine learning algorithms and navigating in their chemical space.Scientific reports · 2021Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe design of chemical libraries, an early step in agrochemical discovery programs, is frequently addressed by means of qualitative physicochemical and/or topological rule-based methods. The aim of this study is to develop quantitative estimates of herbicide- (QEH), insecticide- (QEI), fungicide- (QEF), and, finally, pesticide-likeness (QEP). In the assessment of these definitions, we relied on the concept of desirability functions.
resultsWe found a simple function, shared by the three classes of pesticides, parameterized particularly, for six, easy to compute, independent and interpretable, molecular properties: molecular weight, logP, number of hydrogen bond acceptors, number of hydrogen bond donors, number of rotatable bounds and number of aromatic rings. Subsequently, we describe the scoring of each pesticide class by the corresponding quantitative estimate. In a comparative study, we assessed the performance of the scoring functions using extensive datasets of patented pesticides.
conclusionsThe hereby-established quantitative assessment has the ability to rank compounds whether they fail well-established pesticide-likeness rules or not, and offer an efficient way to prioritize (class-specific) pesticides. These findings are valuable for the efficient estimation of pesticide-likeness of vast chemical libraries in the field of agrochemical discovery. Graphical AbstractQuantitative models for pesticide-likeness were derived using the concept of desirability functions parameterized for six, easy to compute, independent and interpretable, molecular properties: molecular weight, logP, number of hydrogen bond acceptors, number of hydrogen bond donors, number of rotatable bounds and number of aromatic rings.
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