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A Small Molecule Scaffold Analysis: Biological Profiles of Novel, Privileged, and Promiscuous Scaffolds

Hammad, Layal (2013) A Small Molecule Scaffold Analysis: Biological Profiles of Novel, Privileged, and Promiscuous Scaffolds. Master's Thesis, University of Pittsburgh. (Unpublished)

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Owing to the better understanding of physiochemical and biological challenges associated with the bioactivity of small organic molecules, novel scaffolds are becoming more extensively engineered and more highly optimized. Currently, binding specificity is becoming intensively investigated and a priority to many drug designers because it reflects the quality of scaffolds. In this thesis, we introduce a comparative analysis to benchmark the quality of four novel scaffold libraries prepared by the University of Pittsburgh Centers for Chemical Methodologies and Library Development (UPCMLD). The bioactivity profiles of these novel scaffold libraries, namely UPCMLD09A, UPCMLD02A, UPCMLD16A, and UPCMLD24A, were explored and compared with those of two privileged (benzodiazepines and dihydropyridines) and two promiscuous (rhodanines and quinolines) scaffold libraries from the literature. The approach we implemented is intended to provide an unbiased analysis and comparison of novel, privileged and promiscuous scaffold libraries. The results for three of the UPCMLD libraries, UPCMLD09A, UPCMLD16A and UPCMLD24A, indicate a comparatively high selectivity. Therefore, we suggest that the scaffolds of these libraries could be considered as privileged. In contrast, a promiscuous profile for some compounds was observed in one of the UPCMLD libraries, UPCMLD02A.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Hammad, Layallah121@pitt.eduLAH121
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairWipf, Peterpwipf@pitt.eduPWIPF
Committee MemberGold, Barrygoldbi@pitt.eduGOLDBI
Committee MemberFolan, Maggiefolanm@pitt.eduFOLANM
Committee MemberHuryn, Donnahuryn@pitt.eduHURYN
Date: 10 December 2013
Date Type: Publication
Defense Date: 2 December 2013
Approval Date: 10 December 2013
Submission Date: 9 December 2013
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 188
Institution: University of Pittsburgh
Schools and Programs: School of Pharmacy > Pharmaceutical Sciences
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: Novel Scaffolds Privileged Scaffolds Promiscuous Scaffolds UPCMLD
Date Deposited: 10 Dec 2013 21:00
Last Modified: 15 Nov 2016 14:16


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