Informing synthetic decision making using cheminformatic and bioinformatic profil

Clemons, Paul Andrew

Abstract

Extend a chemical biology information model currently used to analyze small-molecule screening data to the area of synthetic organic chemistry, so that decisions in synthesis can be guided by empirical data obtained from the small molecules synthesized in Projects 1, 2, among others. (Project 4)

Funding Agency

• Agency: National Institute of Health (NIH)
• Institute: National Institute of General Medical Sciences (NIGMS)
• Type: Specialized Center (P50)
• Project #: 5P50GM069721-09
• Application #: 7932234
• Study Section: Special Emphasis Panel (ZGM1)
• Budget Start: 2010-09-01
• Budget End: 2011-08-31
• Support Year: 9
• Fiscal Year: 2009
• Total Cost: $215,235

Institution

• Name: Broad Institute, Inc.
• DUNS #: 623544785
• City: Cambridge
• State: MA
• Country: United States
• Zip Code: 02142

Publications

Gerard, Baudouin; O'Shea, Morgan Welzel; Donckele, Etienne et al. (2014) Correction to Application of a Catalytic Asymmetric Povarov Reaction using Chiral Ureas to the Synthesis of a Tetrahydroquinoline Library. ACS Comb Sci 16:46

Bergonzini, Giulia; Schindler, Corinna S; Wallentin, Carl-Johan et al. (2014) Photoredox Activation and Anion Binding Catalysis in the Dual Catalytic Enantioselective Synthesis of ?-Amino Esters. Chem Sci 5:

Wawer, Mathias J; Li, Kejie; Gustafsdottir, Sigrun M et al. (2014) Toward performance-diverse small-molecule libraries for cell-based phenotypic screening using multiplexed high-dimensional profiling. Proc Natl Acad Sci U S A 111:10911-6

Over, Björn; McCarren, Patrick; Artursson, Per et al. (2014) Impact of stereospecific intramolecular hydrogen bonding on cell permeability and physicochemical properties. J Med Chem 57:2746-54

Xu, Hao; Zhang, Hu; Jacobsen, Eric N (2014) Chiral sulfinamidourea and strong Brønsted acid-cocatalyzed enantioselective Povarov reaction to access tetrahydroquinolines. Nat Protoc 9:1860-6

Wawer, Mathias J; Jaramillo, David E; Dan?ík, Vlado et al. (2014) Automated Structure-Activity Relationship Mining: Connecting Chemical Structure to Biological Profiles. J Biomol Screen 19:738-48

Frumm, Stacey M; Fan, Zi Peng; Ross, Kenneth N et al. (2013) Selective HDAC1/HDAC2 inhibitors induce neuroblastoma differentiation. Chem Biol 20:713-25

Rajapaksa, Naomi S; McGowan, Meredeth A; Rienzo, Matthew et al. (2013) Enantioselective total synthesis of (+)-reserpine. Org Lett 15:706-9

Wang, Yikai; Jimenez, Miguel; Sheehan, Patrick et al. (2013) Selective access to trisubstituted macrocyclic E- and Z-alkenes from the ring-closing metathesis of vinylsiloxanes. Org Lett 15:1218-21

Lalonde, Mathieu P; McGowan, Meredeth A; Rajapaksa, Naomi S et al. (2013) Enantioselective formal aza-Diels-Alder reactions of enones with cyclic imines catalyzed by primary aminothioureas. J Am Chem Soc 135:1891-4