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Quantitative estimation of pesticide-likeness for agrochemical discovery
2014
Journal of Cheminformatics
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
doi:10.1186/s13321-014-0042-6
pmid:25264458
pmcid:PMC4173135
fatcat:kvmsp3f4dnbnpbwjs3pbse536q