Review on: quantitative structure activity relationship (QSAR) modeling
نویسندگان
چکیده
منابع مشابه
A Review on Computational Methods in Developing Quantitative Structure-Activity Relationship (QSAR)
Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational method...
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In order to improve docking score correction, we developed several structure-based quantitative structure activity relationship (QSAR) models by protein-drug docking simulations and applied these models to public affinity data. The prediction models used descriptor-based regression, and the compound descriptor was a set of docking scores against multiple (∼600) proteins including nontargets. Th...
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Quantitative structure activity relationship (QSAR) were developed to predict toxicity of chlorophenols by correlating LC50 values with five molecular descriptors, chosen to represent lipophilic, electronic and steric effects: the n-octanol/water partition coefficient (log K(ow)), the constant of Hammett (sigma sigma), the acid dissociation constant (pKa), the order valence molecular connectivi...
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ژورنال
عنوان ژورنال: Journal of Analytical & Pharmaceutical Research
سال: 2018
ISSN: 2473-0831
DOI: 10.15406/japlr.2018.07.00232