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Distributed Drug Discovery, Part 2: Global Rehearsal of Alkylating Agents for the Synthesis of Resin-Bound Unnatural Amino Acids and Virtual D3 Catalog Construction
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Hi-Res PDFIndiana University−Purdue University Indianapolis.
, ‡Moscow State University.
, #Eli Lilly and Company.
, ±Medical University. Lublin.
, §University of Barcelona.
Section:Abstract
Distributed Drug Discovery (D3) proposes solving large drug discovery problems by breaking them into smaller units for processing at multiple sites. A key component of the synthetic and computational stages of D3 is the global rehearsal of prospective reagents and their subsequent use in the creation of virtual catalogs of molecules accessible by simple, inexpensive combinatorial chemistry. The first section of this article documents the feasibility of the synthetic component of Distributed Drug Discovery. Twenty-four alkylating agents were rehearsed in the United States, Poland, Russia, and Spain, for their utility in the synthesis of resin-bound unnatural amino acids 1, key intermediates in many combinatorial chemistry procedures. This global reagent rehearsal, coupled to virtual library generation, increases the likelihood that any member of that virtual library can be made. It facilitates the realistic integration of worldwide virtual D3 catalog computational analysis with synthesis. The second part of this article describes the creation of the first virtual D3 catalog. It reports the enumeration of 24 416 acylated unnatural amino acids 5, assembled from lists of either rehearsed or well-precedented alkylating and acylating reagents, and describes how the resulting catalog can be freely accessed, searched, and downloaded by the scientific community.
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This article has been cited by 4 ACS Journal articles (4 most recent appear below).
Comprehensive Survey of Chemical Libraries for Drug Discovery and Chemical Biology: 2009
Roland E. Dolle, Bertrand Le Bourdonnec, Karin Worm, Guillermo A. Morales, Craig J. Thomas, and Wei ZhangJournal of Combinatorial Chemistry2010 12 (6), 765-806Comprehensive Survey of Chemical Libraries for Drug Discovery and Chemical Biology: 2009
Roland E. Dolle, Bertrand Le Bourdonnec, Karin Worm, Guillermo A. Morales, Craig J. Thomas, and Wei ZhangJournal of Combinatorial Chemistry2010 12 (6), 765-806
Solid-Phase Synthesis of Amino- and Carboxyl-Functionalized Unnatural α-Amino Acid Amides
William L. Scott, Ziniu Zhou, Jacek G. Martynow and Martin J. O’DonnellOrganic Letters2009 11 (16), 3558-3561Solid-Phase Synthesis of Amino- and Carboxyl-Functionalized Unnatural α-Amino Acid Amides
William L. Scott, Ziniu Zhou, Jacek G. Martynow and Martin J. O’DonnellOrganic Letters2009 11 (16), 3558-3561A new solid-phase synthesis efficiently incorporates three different substituents (from R1-X, R2-CO2H, and R3-NH2) into a glycine-based peptidomimetic scaffold. The synthetic sequence is general and is typically accomplished in >50% overall isolated ...
Distributed Drug Discovery, Part 1: Linking Academia and Combinatorial Chemistry to Find Drug Leads for Developing World Diseases
William L. Scott and Martin J. O’DonnellJournal of Combinatorial Chemistry2009 11 (1), 3-13Distributed Drug Discovery, Part 1: Linking Academia and Combinatorial Chemistry to Find Drug Leads for Developing World Diseases
William L. Scott and Martin J. O’DonnellJournal of Combinatorial Chemistry2009 11 (1), 3-13
Distributed Drug Discovery, Part 3: Using D3 Methodology to Synthesize Analogs of an Anti-Melanoma Compound
William L. Scott, Christopher O. Audu, Jeffery L. Dage, Lawrence A. Goodwin, Jacek G. Martynow, Laura K. Platt, Judith G. Smith, Andrew T. Strong, Kirk Wickizer, Eric M. Woerly and Martin J. O’DonnellJournal of Combinatorial Chemistry2009 11 (1), 34-43Distributed Drug Discovery, Part 3: Using D3 Methodology to Synthesize Analogs of an Anti-Melanoma Compound
William L. Scott, Christopher O. Audu, Jeffery L. Dage, Lawrence A. Goodwin, Jacek G. Martynow, Laura K. Platt, Judith G. Smith, Andrew T. Strong, Kirk Wickizer, Eric M. Woerly and Martin J. O’DonnellJournal of Combinatorial Chemistry2009 11 (1), 34-43For the successful implementation of Distributed Drug Discovery (D3) (outlined in the accompanying Perspective), students, in the course of their educational laboratories, must be able to reproducibly make new, high quality, molecules with potential for ...
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History
- Published In Issue January 12, 2009
- Article ASAPDecember 23, 2008
- Received: November 14, 2008
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