Table of Contents
What is CoMFA and CoMSIA?
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) studies on a (1A)-adrenergic receptor antagonists based on pharmacophore molecular alignment. Int J Mol Sci. 2011;12:7022–37. [
What does CoMFA stand for in 3D QSAR?
Comparative molecular field analysis
Introduction to 3D-QSAR Comparative molecular field analysis (CoMFA) is a molecular field–based, alignment-dependent, ligand-based method developed by Cramer et al. [5], which helps in building the quantitative relationship of molecular structures and its response property.
What is QSAR in drug discovery?
Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of relationships between physicochemical properties of chemical substances and their biological activities to obtain a reliable statistical model for prediction of the activities of new chemical entities.
What is the meaning of QSAR?
Quantitative Structure Activity Relationship
Quantitative Structure Activity Relationship (QSAR) models are theoretical models that relate a. quantitative measure of chemical structure to a physical property, or a biological activity.
What is CoMFA in medicinal chemistry?
Comparative Molecular Field Analysis (CoMFA) is a mainstream and down-to-earth 3D QSAR technique in the coverage of drug discovery and development. Even though CoMFA is remarkable for high predictive capacity, the intrinsic data-dependent characteristic still makes this methodology certainly be handicapped by noise.
Which of the following probe atom is used is CoMFA?
CoMFA analysis An sp3 carbon atom with +1.0 charges was used as a probe atom.
How can QSAR help to develop new drugs?
The QSAR models can be used for both hits identification and hit-to-lead optimization. In the latter, a favorable balance between potency, selectivity, and pharmacokinetic and toxicological parameters, which is required to develop a new, safe, and effective drug, could be achieved through several optimization cycles.
Why is QSAR important?
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 relevance of a probe atom in 3D QSAR?
21) What is the relevance of a probe atom in 3D QSAR? Feedback: The probe atom is a positively charged atom such as a carbon or a proton which is placed at each grid point of a lattice surrounding the test molecule. It is used to measure the steric and electronic interactions between it and the test molecule.
What is the workflow of QSAR?
New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques | Journal of Chemical Information and Modeling.
What is 2D and 3D QSAR?
2D QSAR considers geometric parameters, topological indices, molecular fingerprints, polar surface area but it excludes steric properties. 3D QSAR technique focuses on the spatial properties of the compound.
What are QSAR models?
Structure-activity relationship (SAR) and quantitative structure-activity relationship (QSAR) models – collectively referred to as (Q)SARs – are mathematical models that can be used to predict the physicochemical, biological and environmental fate properties of compounds from the knowledge of their chemical structure.
What is 2D QSAR?
2D QSAR is a powerful tool for explaining the relationships between chemical. structure and experimental observations. Key elements of the method are the. numerical descriptors used to translate a chemical structure into mathematical. variables, the quality of the observed data and the statistical methods used to.
How does 3D QSAR work?
The general approach of 3D-QSAR is to select a group of molecules, each of which has been assayed for a particular activity; align the molecules according to some predetermined orientation rules; calculate a set of spatially dependent parameters for each molecule determined in the receptor space surrounding the aligned …
What is QSAR technique?
Quantitative structure-activity relationship (QSAR) is a computational modeling method for revealing relationships between structural properties of chemical compounds and biological activities.
What is the difference between QSAR and Comfa?
It uses computed potentials, e.g. the Lennard-Jones potential, rather than experimental constants and is concerned with the overall molecule rather than a single substituent. The first 3-D QSAR was named Comparative Molecular Field Analysis (CoMFA) by Cramer et al.
What is Comsia and Comfa?
Comfa deals with electrostatic and steric fields to correlate activity. Comsia utilizes SEAL similarity fileds that also inegrates hydrogen bonding potentials to correlate activity. The form of Lennard-Jones potential is varied among these two QSAR methods.
Can Comfa and Comsia models be reliably used to design novel DHFR inhibitors?
The correlation between CoMFA and CoMSIA predicted activities and the experimental activities of the testset compounds are depicted in Figure 1. The testing results indicate that the CoMFA and CoMSIA models can be reliably used in the design of novel DHFR inhibitors.
How accurate are Comsia analyses?
The CoMSIA analyses were performed using four descriptor fields: steric, electrostatic, hydrophobic and hydrogen bond donor. The CoMSIA study revealed a cross validated q 2 of 0.548 with optimum number of component 6, a conventional r 2 of 0.909 with a standard error of 0.373 and F = 101.992 for training set.