ChemInform Abstract: A Comparison of Field‐Based Similarity Searching Methods: CatShape, FBSS, and ROCS.

Abstract

Computers in chemistry V 0380 A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. -(MOFFAT, K.; GILLET*, V. J.; WHITTLE, M.; BRAVI, G.; LEACH, A. R.; J. Chem. Inf. Model. (J. Chem. Inf. Comput. Sci.) 48 (2008) 4, 719-729; Dep. Inf. Stud., Univ. Sheffield, Sheffield S10 2TN, UK; Eng.) -Lindner 29-203

Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay

“…The conformational flexibility of training ligands is modeled by creating multiple conformers that cover a specified energy range for each input molecule [12,18,23e25,29e32]. CATALYST pharmacophores with exclusion constraints have been used as 3D queries for database searching and in 3D-QSAR studies [32,33].…”