Multivariate statistical analysis methods in QSAR

RSC Advances ◽  
2015 ◽  
Vol 5 (127) ◽  
pp. 104635-104665 ◽  
Author(s):  
Somayeh Pirhadi ◽  
Fereshteh Shiri ◽  
Jahan B. Ghasemi
Keyword(s):  
Statistical Analysis ◽  
Statistical Methods ◽  
Multivariate Statistical Analysis ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Multivariate Statistical Methods ◽  
Multivariate Statistical ◽  
Qsar Studies ◽  
Structure Activity ◽  
Statistical Analysis Methods

The emphasis of this review is particularly on multivariate statistical methods currently used in quantitative structure–activity relationship (QSAR) studies.

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

Sign in / Sign up

Export Citation Format

Share Document