What is pharmacophore generation?
Highlights. • Pharmacophore models represent the 3D-arrangement of the chemical functionalities that make a molecule active towards its target. • Pharmacophore models are constructed either the ligand-based or the structure-based way.
What are the common 3D QSAR methodologies?
3D QSAR employs methods like Artificial Neural networks (ANN), Partial Least Squares Method (PLS), cluster analysis, and principal component analysis, and others for descriptor selection makes it more powerful than 2D QSAR.
Which software is used in 3D QSAR?
PharmQSAR is a 3D Quantitative Structure-Activity Relationship (QSAR) software package that builds statistical models (CoMFA, CoMSIA and HyPhar) based on data obtained from experimental assays.
What is pharmacophore model?
A pharmacophore model is the ensemble of common steric and electronic features that are necessary to ensure the optimal molecular interactions with a specific biological target and to trigger (or block) its biological response.
What is statistical concept behind QSAR?
A QSAR attempts to find consistent relationships between the variations in the values of molecular properties and the biological activity for a series of compounds so that these “rules” can be used to evaluate new chemical entities. …
Which QSAR methods used manually?
Various types of statistical methods are used in QSAR analysis such as principle component analysis, cluster analysis, simple linear regression, multiple linear regressions, partial least square, K-Nearest Neighbor classification, neural network, logistic regression and many others.
What is CoMFA and CoMSIA?
In fact, QSAR methods are based on experimental structure–activity relationships for enzyme inhibitor or receptor ligands. Comparative molecular field analysis (CoMFA) [2] and comparative molecular similarity indices analysis (CoMSIA) [3] are 3D-QSAR methods of extensive application in drug design.
What is the use of QSAR?
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.