title: Quantitative estimation of pesticide-likeness for agrochemical discovery.
abstract: BACKGROUND
  The 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.
  
  
  RESULTS
  We 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.
  
  
  CONCLUSIONS
  The 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.
authors.affiliation: Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania.
authors.forename: Sorin
authors.initials: S
authors.lastname: Avram
authors.affiliation: Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania.
authors.forename: Simona
authors.initials: S
authors.lastname: Funar-Timofei
authors.affiliation: Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania.
authors.forename: Ana
authors.initials: A
authors.lastname: Borota
authors.affiliation: GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India.
authors.forename: Sridhar Rao
authors.initials: SR
authors.lastname: Chennamaneni
authors.affiliation: GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India.
authors.forename: Anil Kumar
authors.initials: AK
authors.lastname: Manchala
authors.affiliation: Food Control Department, Banat's University of Agricultural Sciences and Veterinary Medicine, Calea Aradului 119, 300645 Timisoara, Romania.
authors.forename: Sorel
authors.initials: S
authors.lastname: Muresan
keywords: Agrochemicals; Fungicide; Herbicide; Insecticide; Pesticide; SAR databases