Strategy for Identification of Nanomaterials’ Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches

2017 ◽  
pp. 385-424 ◽  
Author(s):  
Iseult Lynch ◽  
Antreas Afantitis ◽  
Georgios Leonis ◽  
Georgia Melagraki ◽  
Eugenia Valsami-Jones
Keyword(s):  
Critical Properties ◽  
Computational Approaches ◽  
Biological Impacts

Carbonate Rock Physics: Analytical Models and Validations Using Computational Approaches and Lab/Log Measurements

2007 ◽  
Author(s):  
Shiyu Xu ◽  
Ganglin Chen ◽  
Yaping Zhu ◽  
Jie Zhang ◽  
Michael Payne ◽  
...  
Keyword(s):  
Carbonate Rock ◽  
Rock Physics ◽  
Analytical Models ◽  
Computational Approaches

Computational Approaches to Analyze the Strategies of Drug Repositioning*

2012 ◽  
Vol 39 (11) ◽  
pp. 1029-1036
Author(s):  
Da-Fei XIE ◽  
Peng LI ◽  
Fei LI ◽  
Xiao-Chen BO ◽  
Sheng-Qi WANG
Keyword(s):  
Drug Repositioning ◽  
Computational Approaches

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