The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist

Chemical Biology and Drug Design

Volumn 67, Issue 2, 2006, Pages 174-176

  Muchmore, Steven W ^a   Souers, Andrew J ^a   Akritopoulou Zanze, Irini ^a  

^a ABBOTT LABORATORIES   (United States)

Author keywords

Electrostatic similarity matching; Melanin concentrating hormone; Virtual libraries; Virtual screening

Indexed keywords

DIAMINE; HORMONE RECEPTOR BLOCKING AGENT; MELANIN CONCENTRATING HORMONE RECEPTOR 1 ANTAGONIST; MONOMER; UNCLASSIFIED DRUG;

ALGORITHM; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CHEMISTRY; DRUG IDENTIFICATION; DRUG RECEPTOR BINDING; DRUG STRUCTURE; ELECTROSTATIC SIMILARITY SEARCHING; INFORMATION PROCESSING; MOLECULE; PRIORITY JOURNAL; STRUCTURE ANALYSIS; TECHNOLOGY; VIRTUAL REALITY;

ALGORITHMS; ANIMALS; CHEMISTRY, PHARMACEUTICAL; COMPUTER SIMULATION; DRUG DESIGN; ELECTROSTATICS; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; RECEPTORS, SOMATOSTATIN;

EID: 33745078578     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2006.00341.x     Document Type: Article

References (14)

1. Oprea T.L. Matter H. ( 2004) Integrating virtual screening in lead discovery. Curr Opin Chem Biol 8 : 349 358.
2. Leach A.R. Hann M.M. ( 2000) The in silico world of virtual libraries. Drug Discov Today 5 : 326 336.
3. Rush T.S. Grant J.A. Mosyak L. Nicholls A. ( 2005) A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction. J Med Chemq2 48 : 1489 1495.
4. Katsuura G. Asakawa A. Innui A. ( 2002) Roles of melanin concentrating hormone in regulation of food intake. Curr Med Chem 3 : 217 227.
5. Kowalski T.J. McBriar M.D. ( 2004) Therapeutic potential of melanin-concentrating hormone-1 receptor antagonists for the treatment of obesity. Expert Opin Investig Drugs 13 : 1113 11122.
6. Souers A.J. Gao J Wodka D. Judd A.S. Mulhern M.M. Napier J.J. Brune M.E. Bush E.N. Brodjian S.J. Dayton B.D. Shapiro R. Hernandez L.E. Marsh K.C. Sham H.L. Collins C.A. Kym P.R. 2005) Synthesis and evaluation of urea-based indazoles as melanin-concentrating hormone receptor 1 antagonists for the treatment of obesity. Bioorg Med Chem Lett 15 : 2752 2757.
7. Software and documentation available from OpenEye Scientific Software, Santa Fe, NM, http://www.eyesopen.com.q3
8. Clark D.E. Higgs C. Wren S.P. Dyke H.J. Wong M. Norman D. Lockey P.M. Roach A.G. ( 2004) A virtual screening approach to finding novel and potent antagonists at the melanin-concentrating hormone 1 receptor. J Med Chem 47 : 3962 3971.
9. Nicholls A MacCuish N.E. MacCuish J.D. ( 2004) Variable selection and model validation of 2D and 3D molecular descriptors. J Comput Aided Mol Des 18 : 451 474.
10. Willett P. Barnard J.M. Downs G.M. ( 1998) Chemical similarity searching. J Chem Inf Comput Sci 38 : 983 996.
11. Software and documentation available from Daylight Chemical Information Systems, Santa Fe N.M. http://www.daylight.com.q4
12. Durant J.L. Leland B.A. Henry D.R. Nourse J.G. ( 2002) Reoptimization of MDL keys for use in drug discovery. J Chem Inf Comput Sci 42 : 1273 1280.
13. Souers A.J. Gao J. Brune M. Bush E. Wodka D. Vasudevan A. Judd A.S. Mulhern M. Brodjian S. Dayton B. Shapiro R. Hernandez L.E. Marsh K.C. Sham H.L. Collins C.A. Kym P.R. ( 2005) Identification of 2-(4-benzyloxyphenyl)-N-[1-(2- pyrrolidin-1-yl-ethyl)-1H-indazol-6-yl]acetamide, an orally efficacious melanin-concentrating hormone receptor 1 antagonist for the treatment of obesity. J Med Chem 48 : 1318 1321.
14. Martin Y.C. Kofron J.L. Traphagen L.M. ( 2002) Do structurally similar molecules have similar biological activity J Med Chem 45 : 4350 4358.