What is molecular descriptor QSAR?
A molecular descriptor is a structural or physicochemical property of a molecule or part of a molecule. A QSAR model for predictive toxicology is a mathematical relationship between a chemical’s quantitative molecular descriptors and its toxicological endpoint [9,44].
What is QSAR give its application in drug discovery?
Drug discovery often involves the use of QSAR to identify chemical structures that could have good inhibitory effects on specific targets and have low toxicity (non-specific activity).
What is QSAR Slideshare?
QSAR involves the derivation of mathematical formula which relates the biological activities of a group of compounds to their measurable physicochemical parameters.
What do you mean by molecular descriptors why they are important in CADD?
Molecular descriptors map the structure of the compound into a set of numerical or binary values representing various molecular properties that are deemed to be important for explaining activity.
What are descriptors in bioinformatics?
“The molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment.” …
What is used in QSAR?
The parameters used in QSAR is a measure of the potential contribution of its group to a particular property of the parent drug. Activity is expressed as log(1/C). C is the minimum concentration required to cause a defined biological response. Lipophilic parameters: partition coefficient, π- substitution constant.
What is QSAR PPT?
A quantitative structure-activity relationship (QSAR) is a mathematical relationship which correlates measurable or calculable molecular properties to some specific biological activity in terms of an equation QSAR attempts to find consistent relationship between biological activity and molecular properties, so that …
What are the parameters of QSAR?
QSAR is an attempt for drug designing by establishing a mathematical relationship in the form of an equation between measurable physicochemical parameters, such as lipophilicity, shape and size of the molecule, biological activity and electron distribution or electronic effects within the molecule, which are believed …
What is the objective of QSAR?
The most important purpose of QSAR modeling is to predict the activity/property/toxicity of new chemical entity (NCE) falling within the domain of applicability of the developed models.
What is the purpose of molecular docking?
Molecular docking is a key tool in structural molecular biology and computer-assisted drug design. The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure.