title: [Construction and application of pharmacophore model of benzoylurea derivatives as beta-tubulin inhibitors].
abstract: Ten pharmacophore models of beta-tubulin inhibitors were established from the training set of seventeen beta-tubulin inhibitors (two categories) with comformer analysis by using the Catalyst software. The optimal pharmacophore model with two hydrophobic units and two hydrogen bond acceptor units were confirmed (RMS = 0.43, Correl = 0.98, Weight = 2.06, Config = 15.97). This pharmacophore model is able to predict the activity of known beta-tubulin inhibitors and can be further used to identify structurally diverse compounds with higher activity.
authors.affiliation: Institute of Medicinal Biotechnology, Chinese Academy of Medical Sciences & Beijing Union Medical College, Beijing 100050, China.
authors.forename: Li-mei
authors.initials: LM
authors.lastname: Gao
authors.forename: Sheng-hua
authors.initials: SH
authors.lastname: Zhang
authors.forename: Hong
authors.initials: H
authors.lastname: Yi
authors.forename: Jian-dong
authors.initials: JD
authors.lastname: Jiang
authors.forename: Dan-qing
authors.initials: DQ
authors.lastname: Song
mesh_terms: D001549:Benzamides / Q000737:chemistry*; D017076:Computer-Aided Design; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D013329:Structure-Activity Relationship; D050257:Tubulin Modulators / Q000737:chemistry*; D014508:Urea / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: D001549:Benzamides; D050257:Tubulin Modulators; D014508:Urea