Argumentative Structural Activity Relations

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1.5. QUANTITATIVE STRUCTURAL ACTIVITY RELATIONSHIP (QSAR) The QSAR is depends upon structure activity relation (SAR) approach. It uses physicochemical properties to indicate drug properties that can be theoretical to have a major influence on drug action. Some of the common pharmacophoric features include hydrophobic, aromatic, hydrogen bond acceptor, hydrogen bond donor, positive ionizable, and negative ionizable groups. PARAMETERS 1) Lipophilic parameters Two parameters are commonly used to relate drug absorption and distribution with biological activity, namely, the partition coefficient (P) and the lipophilic substituent Constant (p). 2) Electronic parameters The distribution of the electrons in a drug molecule will have an influence on the activity of drug order to…show more content…
1.5.7. Software for developmental and reproductive toxicity Software Availability Applicability ADMET Predictor Commercial Qualitative and quantitative prediction of oestrogen receptor toxicity in rats. Based on two models: a qualitative model and, if toxic, the quantitative ratio of IC50 estradiol/IC50 compound). ACD ToxSuite (ToxBoxes); Commercial ER binding affinity prediction. Identify and visualize specific structural toxicophores. Identify analogues from its training set. Algorithms and datasets not disclosed. Predictions associated with confidence intervals and probabilities, providing prediction CAESAR Freely available Two classification models for developmental toxicity based on the dataset of Arena et al. (2004) including 292 compounds. Derek Commercial Classification models (different levels of likelihood) based on 23 alerts for developmental toxicity; 4 alerts for oestrogenicity. Endocrine Disruptor Knowledge Base (EDKB) database (US FDA) Freely available Quantitative models to predict the binding affinity of compounds to the estrogen and androgen nuclear receptor proteins. Leadscope

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