title: Pharmacophore identification of Raf-1 kinase inhibitors.
abstract: A three-dimensional pharmacophore model was developed based on 25 currently available Raf-1 kinase inhibitors. The best pharmacophore hypothesis (Hypo1), consisting of four chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, and two hydrophobic groups), has a correlation coefficient of 0.972. The results of our study provide a valuable tool in designing new leads with desired biological activity by virtual screening.
authors.affiliation: National Drug Screening Laboratory, China Pharmaceutical University, 1 Shennong Road, Nanjing 210038, PR China.
authors.forename: Tian
authors.initials: T
authors.lastname: Zhu
authors.forename: Yu
authors.initials: Y
authors.lastname: Jiao
authors.forename: Ya-Dong
authors.initials: YD
authors.lastname: Chen
authors.forename: Xuan
authors.initials: X
authors.lastname: Wang
authors.forename: Hui-Fang
authors.initials: HF
authors.lastname: Li
authors.forename: Lu-Yong
authors.initials: LY
authors.lastname: Zhang
authors.forename: Tao
authors.initials: T
authors.lastname: Lu
mesh_terms: D001665:Binding Sites; D001692:Biological Transport; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008954:Models, Biological; D008956:Models, Chemical; D019908:Proto-Oncogene Proteins c-raf / Q000037:antagonists & inhibitors* / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D019908:Proto-Oncogene Proteins c-raf