SPROUT

Proven Success

Our customers have reported that SPROUT was successfully applied to discover leads with subnanomolar activity and good selectivity. These were, for example in the cardiovascular and oncology therapeutic areas. Some others reported successful design of HIV protease inhibitors with SPROUT that are already far ahead in clinical trials. Other users reported success when using SPROUT in phamacophore mode. The most impressive achievement of SPROUT was to generate a micromolar lead for a homology modeled protein structure input.
 

Scientific References for SPROUT

Thank to everyone using and quoting SPROUT in the literature. A subset of the scientific references reporting on successful application of SPROUT for lead discovery can be found below:

• JJ Hangeland, DL Cheney, TJ Friends, S Swartz, PC Levesque, AJ Rich, L Sun, TR Bridal, LP Adam, DE Normandin, N Murugesan, WR Ewing
  Bristol-Myers Squibb R& D, Princeton, NJ 08543-5400, USA. jon.hangeland@bms.com
  Design and SAR of selective T-type calcium channel antagonists containing a biaryl sulfonamide core
  Bioorg Med Chem Lett. 2008 Jan 15;18(2):474-8. Epub 2007 Dec 3.
  PMID: 18160281 [PubMed - indexed for MEDLINE]
  doi:10.1016/j.bmcl.2007.11.103
   
  
• C. Ramsey, C. Galtier, A.M.W. Stead, A.P. Johnson, T. Heikilla, M. Davies, C.W.G. Fishwick, A.N. Boa, and G. McConkey
  Design and Synthesis of Potent Inhibitors of the Malaria Parasite Dihydroorotate Dehydrogenase J. Med. Chem., 2007, 50, 186 - 191.
   
  
•  T. Heikkila, S. Thrumalairajan, M. Davies, A.P. Johnson, G. McConkey, and C.W.G. Fishwick
  The first de novo designed inhibitors of plasmodium falciparum dihydroorotate dehydrogenase. Bioorg. Med. Chem. Lett., 2006, 16, 88-92
   
  
• G.E. Besong, J.M Bostock, W. Stubbings, I. Chopra, A.P. Johnson, D.I. Roper, A.J. Lloyd, and C.W.G. Fishwick
  "A novel de novo designed inhibitor of D-ala-D-ala ligase from E.coli." Angew. Chem. Int. Ed. Engl., 2005, 44, 6403 - 6.
   
  
• Ali MA, Bhogal N, Findlay JBC, Fishwick CWG:
  "The first de novo-designed antagonists of the human NK2 receptor"
  Journal of Medicinal Chemistry 48 (18): 5655-5658 SEP 8 2005
  
   
  
• Daniel L. Cheney(1), Jon J. Hangeland(2), Todd J. Friends(2), and Paul C. Levesque(3).
  (1) Department of Macromolecular Structure, Bristol Myers Squibb Pharmaceutical Research Institute, Princeton, NJ 08543-4000,
  (2) Cardiovascular Discovery Chemistry, Bristol-Myers Squibb, P.O. Box 5400, Princeton, NJ 08543,
  (3) Cardiovascular Diseases, Bristol-Myers Squibb Pharmaceutical Research Institute, P. O. Box 4000, Princeton, NJ 08543-4000
  COMP 148: "Three for three: De novo design of multiple novel chemotypes of T-type calcium channel blockers"
  COMP 314 - De novo design of novel and selective T-type calcium channel blockers
  MEDI 105 - Design, synthesis and SAR of novel and selective T-type calcium channel antagonists containing a biaryl sulfonamide core
  The 229th ACS National Meeting, March 13-17, 2005 - San Diego, CA
   
  
• Q. Han, C.  Dominguez, P.F.W. Stouten, J.M. Park, D.E. Duffy, R.A. Galemmo, K.A.   Rossi, R.S.  Alexander, A.M.   Smallwood, P.C. Wong, M.M.  Wright, J.M.  Luettgen,   R.M. Knabb, R.R. Wexler:
  "Design, synthesis, and biological evaluation of potent and selective amidino bicyclic factor Xa inhibitors"
  J.Med. Chem, 2000 , Vol: 43 , Pages: 4398-4415
   
  
• G.W.A Milne, S.M. Wang, M.C. Nicklaus:
  "Molecular modeling in the discovery of drug leads"
  J.Chem.Inf.Comp.Sci., 1996 , Vol: 36 , Pages: 726-730