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Drug candidate discovery by high-thr...

Evans, Matthew Darold.

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Drug candidate discovery by high-throughput virtual screening of protein binding sites.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Drug candidate discovery by high-throughput virtual screening of protein binding sites./
Author:	Evans, Matthew Darold.
Description:	209 p.
Notes:	Adviser: Ilan Benjamin.
Contained By:	Dissertation Abstracts International67-05B.
Subject:	Chemistry, Pharmaceutical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3219622
ISBN:	9780542705373

Drug candidate discovery by high-throughput virtual screening of protein binding sites.
Evans, Matthew Darold.

Drug candidate discovery by high-throughput virtual screening of protein binding sites. - 209 p.

Adviser: Ilan Benjamin.

Thesis (Ph.D.)--University of California, Santa Cruz, 2006.

This thesis first presents strategies for finding and characterizing the active-sites of proteins so that very large libraries of proteins can be developed. Once the active-site is characterized, we have developed methods for placing "sitepoints" in the active-site of proteins followed by creating molecular "fingerprints" based on the established sitepoints. These molecular fingerprints were used to search through large collections of molecules to find molecules that could potentially lead to viable drug molecules. The process is known as "virtual high-throughput screening " in the current literature.

ISBN: 9780542705373Subjects--Topical Terms:

550957
Chemistry, Pharmaceutical.

Drug candidate discovery by high-throughput virtual screening of protein binding sites.
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100 1 $a Evans, Matthew Darold. $3 1291245
245 1 0 $a Drug candidate discovery by high-throughput virtual screening of protein binding sites.
300 $a 209 p.
500 $a Adviser: Ilan Benjamin.
500 $a Source: Dissertation Abstracts International, Volume: 67-05, Section: B, page: 2566.
502 $a Thesis (Ph.D.)--University of California, Santa Cruz, 2006.
520 $a This thesis first presents strategies for finding and characterizing the active-sites of proteins so that very large libraries of proteins can be developed. Once the active-site is characterized, we have developed methods for placing "sitepoints" in the active-site of proteins followed by creating molecular "fingerprints" based on the established sitepoints. These molecular fingerprints were used to search through large collections of molecules to find molecules that could potentially lead to viable drug molecules. The process is known as "virtual high-throughput screening " in the current literature.
520 $a In Chapter 1, we present the ASITE program, our program for finding and characterizing the active-sites of proteins. The current iteration of ASITE uses newly developed algorithms to quickly and accurately find and characterize the active-sites. One of the most important features of ASITE is that it does not require the presence of a co-crystallized ligand in the active-site to dedeuce the active-site. To prove the effectiveness of ASITE at finding active-sites, we analyzed the results of several proteins using ASITE and compared with the results from other available software.
520 $a Once the active-site has been found and characterized, in Chapters 2 and 3 we discuss methods for placing "sitepoints" within the active-site of proteins. Sitepoints are defined as putative ligand atom positions. We used the placed sitepoints as the foundation for molecular "fingerprints". Molecular fingerprints are objects that succinctly capture the three-dimensional and electrostatic characteristics of the placed sitepoints. These protein fingerprints were used to search through thousands of small molecules to find molecules that would be most active to our query protein.
520 $a In the final chapter, we applied these methods towards finding new lead structures for inhibition of the Checkpoint-1 Kinase protein. Inhibition of this protein could potentially be an effective treatment of cancer. As a result of our efforts, we recommended some of the top candidates from the screen for synthesis and activity testing.
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650 4 $a Chemistry, Pharmaceutical. $3 550957
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791 $a Ph.D.
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