title: Applications of SHAPES screening in drug discovery.
abstract: The SHAPES strategy combines nuclear magnetic resonance (NMR) screening of a library of small drug-like molecules with a variety of complementary methods, such as virtual screening, high throughput enzymatic assays, combinatorial chemistry, X-ray crystallography, and molecular modeling, in a directed search for new medicinal chemistry leads. In the past few years, the SHAPES strategy has found widespread utility in pharmaceutical research. To illustrate a variety of different implementations of the method, we will focus in this review on recent applications of the SHAPES strategy in several drug discovery programs at Vertex Pharmaceuticals.
authors.affiliation: Vertex Pharmaceuticals, Incorporated, 130 Waverly Street, Cambridge, MA 02139-4242, USA. lepre@vpharm.com
authors.forename: Christopher A
authors.initials: CA
authors.lastname: Lepre
authors.forename: Jeffrey
authors.initials: J
authors.lastname: Peng
authors.forename: Jasna
authors.initials: J
authors.lastname: Fejzo
authors.forename: Norzehan
authors.initials: N
authors.lastname: Abdul-Manan
authors.forename: Jennifer
authors.initials: J
authors.lastname: Pocas
authors.forename: Marc
authors.initials: M
authors.lastname: Jacobs
authors.forename: Xiaoling
authors.initials: X
authors.lastname: Xie
authors.forename: Jonathan M
authors.initials: JM
authors.lastname: Moore
mesh_terms: D001665:Binding Sites; D002352:Carrier Proteins / Q000737:chemistry / Q000378:metabolism; D020650:Combinatorial Chemistry Techniques; D015195:Drug Design; D050556:Fatty Acid-Binding Proteins; D048031:JNK Mitogen-Activated Protein Kinases; D008024:Ligands; D020928:Mitogen-Activated Protein Kinases / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D009363:Neoplasm Proteins; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D012313:RNA / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship; D013678:Technology, Pharmaceutical
chemical_list: D002352:Carrier Proteins; D050556:Fatty Acid-Binding Proteins; D008024:Ligands; D009363:Neoplasm Proteins; D012313:RNA; D048031:JNK Mitogen-Activated Protein Kinases; D020928:Mitogen-Activated Protein Kinases