Quantitative Structure Activity Relationships in Computer Aided Drug Design: A Review
The process of processing a drug and reaching to the market consists of various steps. In the early times of Drug Discovery, researchers faced with little or no Structure Activity Relationships information regarding any chemical moiety. Computer Aided Drug Designing (CADD) is a discipline allowing various aspects of research to merge together and stimulate each other. CADD acts as a tunnel in Drug Discovery and accelerates finding new lead compounds. The theoretical basis of CADD involves quantum mechanics and molecular modelling studies like Structure-based design, Ligand-based design, database searching and binding affinity. QSAR is structural descriptors of chemical compound to its biological activity. It is very important to find out relationships between molecular structure and useful properties and so Drug Discovery and Development get more complex. But automation of chemical synthesis and pharmacological screening provides a vast amount of experimental data.
Keywords: QSAR, Drug Design, CADD, Descriptor.
2. Augen, J. Drug Discovery Today, 2002; 7:315.
3. Baldi A, Computational Approaches for Drug and Discovery. An Overview, College of Pharmacy, Dr.Shri R.M.S Institute of Science and Technology, Bhanpura, Dis. Mandsaur (M.P).
4. Basak S.C., Chemobioinformatics : the advancing frontier of Computer Aided Drug Design in the post genomic era current Computer Aided Drug Design 2012; 8:1-2.
5. B. Hamman, Recurrent Networks for Structural Data. A Unifying Approach and its Properties, Cognitive Systems Research, 2002; 3:145 -185.
6. Borchardt , JK, The Alchemist 6 December 2001.
7. Enyedy IJ, Egan WJ, can we use docking and scoring for hit-to-lead optimization? J. Computer Aided Molecuar Design 2008; 22:161-168.
8. Free SM and Wilson, J.W, J.Med.Chem., 1964; 7:395.
9. Fujita T, Junkichi I, Hansch C, J. Amchan, Soc. 1964; 86:5175.
10. Guida, WC Current Structure Biology, 1994, 4, 777.
11. Hammett L.P,Chem Rev. 1935; 17:125.
12. Hansch C, LeoA, Substituent Constants for Correlation Analysis in Chemistry and Biology join Wiley, 1979, New York.
13. Hansch C, Muer RM, Fujita T, Maloney P, Geiger E, Streich M, J. Amchem. Soc. 1963; 85:2817.
15. Ivanov AS, Veselovsky AV, Strategy of Computer Aided Drug Design “Current Drug Targets Infectious Disorders, 2003, Page No.33-40.
16. Kubinyi. H,Prog. Drug Res, 1979; 23:97.
17. LeoAJ, Weigner D, CROGP, Pomona College Medicinal Chemistry Project, Claremont, 1987, California.
18. Lohse, M.J Trends Pharmacology Science 1998; 19:198.
19. Malik Jitender K, SoniHimesh, Singhai AK, PandeyHansh QSAR. Application in Drug Design. International Journal of Pharmaceutical Research and Allied Sciences.
20. Mccall J. J. Chromatography, 1975; 1:113.
21. Meyer H. Arch Exp. Pathol, Pharmacel, 1899; 42:109.
22. NysBG, Rekker RF,Chim. Therap, 1963; 8:521.
23. OkselCeyda, Wang Xuez, Quantitative Structure Activity Relationship models, University of Leeds (2013).
24. Overton E, Studies Uber diesNarkox, Fischer, Jena, 1901, 45.
25. Swain CG, CuptonEC, JAmchemSec, 1968, 90, 4328.
26. Takagi T, Kimera A, Da YZ, Nakai H, Flujiwara H, Anal. Sci. 1992, 8,761.
27. Tanaka A, Nakamura K, Nakanishi I, Fujwara H, J. Med Chem, 37,1994, 4563.
28. Tomlinson E Chem. Rav.1935; 17:125
29. VermaJitender, Coutinho Evans, Khedka Vijay M, 3D QSAR in Drug Design Current Topics in Medicinal Chemistry, November 2009,95-115.
30. Winkler David A, The role of Quantitative Structure Activity Relationships in Bio-molecular Discovery, 22nd November 2001.
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License. that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (SeeÂ The Effect of Open Access).