toxicity of 38 aliphatic carboxylic acids was studied using non-linear quantitative structure-toxicityrelationship (qstr) models. the adaptive neuro-fuzzy inference system (anfis) was used to construct thenonlinear qstr models in all stages of study. two anfis models were developed based upon differentsubsets of descriptors. the first one used log ow k and lumo e as inputs and had good predicti...

Objective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method. Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. Several types of ...

Structure-property correlation uses the occurrence of specific structural features within chemical molecules in statistical analyses. The features are correlated with physicochemical properties or biological activities. Quantitative structure-activity relationships (QSAR) have been predominantly applied to the design of drugs (see Ariens, 1971) and to the understanding of drug disposition (Lien...

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Activity vs Potency: Different QSAR Models . . . . . . . . . . . . . ....

The current status of quantitative structure-activity relationships (QSARs) in predicting toxicity is assessed. Widespread use of these methods to predict toxicity from chemical structure is possible, both by industry to develop new compounds, and also by regulatory agencies. The current use of QSARs is restricted by the lack of suitable toxicity data available for modelling, the suitability of...

Douglas Jay Klein and other researchers have seen that there is a great potential in applying partial order in the field of QSAR. The basic idea is to deduce from order relations among chemicals, properties of the ordered chemicals. Despite the satisfactory results found by Klein’s methods, we think it is worth exploring another feature of the poset of chemicals used in Klein’s approaches, name...

Performing quantitative structure-activity relationship (QSAR) studies is often a vital early step in the drug development process. If detailed experimental data for the molecules under study is not available, their structure and chemical properties can often be calculated satisfactorily using fast semi-empirical quantum mechanical techniques [1]. Currently, corporate and public databases now c...

Alzheimer’s Disease (AD) is a multifactorial neurological syndrome with the combination of aging, genetic, and environmental factors triggering the pathological decline. Interestingly, the importance of the Acetylcholinesterase (AChE) enzyme has increased due to its involvement in the β-amyloid peptide fibril formation during AD pathogenesis. In silico technique, QSAR has proven its usefulness ...

Yarn structure and its relationship with the properties have attracted many researchers and scientists. This has resulted in a large number of published research works scattered in many places. The importance of this subject has increased due to the need of yarn with best possible quality at optimum cost. Also, the diversification of textiles in various products, such as technical textiles, whe...