The development of chemicals for crop protection (insecticides, herbicides, and fungicides) are essential for ensuring quality produce, preventing yield losses, and making crop production easier and cost effective.
Agrochemicals need to deliver high performance, targeting specific species while keeping application rates to a minimum. New compounds must be safe for humans, animal species, and non-targeted plants and insects with minimal environmental impact.
ACD/Labs software provides cutting-edge tools for designing and screening chemical libraries, evaluating toxicity, bioavailability and environmental fate, and optimizing lead compounds. ACD/Labs also provides analytical data interpretation and management tools that speed up analysis and reduce time to market.
Pre-filtering library candidates will yield more favorable results and avoid resources being wasted on compounds with highly undesirable properties. ACD/Percepta Predictors can aid early-screening to remove compounds with undesirable profiles, while helping select those with desirable biological and environmental properties.
Predict and filter for aqueous solubility, pKa values, the likelihood of bioaccumulation (logD, logP, BCF), ABSOLV (hydrogen bonding and solvation) parameters for transport-related properties, aquatic toxicity, and a broad range of environmental, ADME, and toxicological parameters, such as genotoxic and carcinogenic endpoints, aquatic toxicity, oral bioavailability, cytochrome P450 regioselectivity, and much more.
Leads with promising activity against the target organism prompt further investigation for analogs with better stability and uptake. Speed up the search for derivatives with acceptable mobility by systematically modifying compounds to meet aqueous solubility, ionization state (pKa), and lipophilicity (logP and logD) targets while preserving the pharmacophore. Read more about ACD/Structure Design Engine
Numerous analytical techniques (GC/MS, LC/MS, NMR, HPLC, CE, etc.) are commonly used in combination to identify pesticide levels, impurities, degradants, residues, and metabolic species resulting from the transformation of agrochemicals, for a clear understanding of their environmental impact and fate after application. ACD/Labs offers a comprehensive portfolio of software products that aid with water testing, identification of impurities, metabolism research and analysis, pesticide identification in food, and more.
ACD/Spectrus software also offers automation and knowledge management capabilities to speed up routine processing of spectral data including MS, UV-Vis, IR, and NMR and create a central repository of spectra, chromatograms, and meta data (such as instrument parameters, conditions, and more) that is spectra, structure, and text searchable, and can be assessed by many users, worldwide.