Pharmacophore identification of Raf-1 kinase inhibitors.
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.
Zhu
Tian
T
National Drug Screening Laboratory, China Pharmaceutical University, 1 Shennong Road, Nanjing 210038, PR China.
Jiao
Yu
Y
Chen
Ya-Dong
YD
Wang
Xuan
X
Li
Hui-Fang
HF
Zhang
Lu-Yong
LY
Lu
Tao
T
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
D004791:Enzyme Inhibitors; D019908:Proto-Oncogene Proteins c-raf