insight-ii and discover molecular modeling and simulation package (Accelrys)
90
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Accelrys
insight-ii and discover molecular modeling and simulation package
Insight Ii And Discover Molecular Modeling And Simulation Package, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/insight-ii+and+discover+molecular+modeling+and+simulation+package/insightii+molecular+modeling+system/pm40017298-315-4-2
Average 90 stars, based on 1 article reviews
Insight Ii And Discover Molecular Modeling And Simulation Package, supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/insight-ii+and+discover+molecular+modeling+and+simulation+package/insightii+molecular+modeling+system/pm40017298-315-4-2
Average 90 stars, based on 1 article reviews
insight-ii and discover molecular modeling and simulation package - by Bioz Stars,
2026-09
90/100 stars
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Related Articles
Modification:Article Title: Computer-Aided Design and Pharmacophore-Based Screening of a Diverse Combinatorial Library of Phytoselective Aryloxyacetic Acid Derivatives as HPPD Inhibitors. Article Snippet: We investigated the inhibitory potency of aryloxyacetic acid derivatives (AADs) on 4-hydroxyphenylpyruvate dioxygenase (HPPD), a crucial enzyme target for HPPD herbicide development.. Developing a wide-ranging approach combining reported structure−activity relationships (SARs with the observed inhibitory potencies of the enzyme Ki), our simulations for molecular mechanics Poisson−Boltzmann (MM-PB) complexation quantitative SAR (QSAR) (computed relative Gibbs free energies of the HPPD−AADx complex formation ΔΔGcom), and three-dimensional (3D)-QSAR pharmacophore (PH4) models for screening the chemical subspace of aryloxyacetic acid derivatives (a virtual library of AADs, VL), we come out with a handful of novel AADs with promising predictive HPPD inhibitory potency and confirmed molecular dynamics (MD) conformational stability.. The 3D-QSAR model revealed a correlation (pKi = a × ΔΔGcom + b) between computed data and observed inhibition ones: pKi = −0.0544 × ΔΔGcom + 6.93, R2 = 0.87 for a training set (TS) of 30 AAD (AAD1−30). |