These authors contributed equally to this work.
Identification of Novel Anaplastic Lymphoma Kinase (ALK) Inhibitors Using a Common Feature Pharmacophore Model Derived from Known Ligands Crystallized with ALK
Article first published online: 27 NOV 2012
© 2012 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 81, Issue 2, pages 175–184, February 2013
How to Cite
Xie, H.-Z., Lan, H., Pan, Y.-L., Zou, J., Wang, Z.-R., Li, L.-L., Huang, Q., Zhang, H. and Yang, S.-Y. (2013), Identification of Novel Anaplastic Lymphoma Kinase (ALK) Inhibitors Using a Common Feature Pharmacophore Model Derived from Known Ligands Crystallized with ALK. Chemical Biology & Drug Design, 81: 175–184. doi: 10.1111/cbdd.12084
- Issue published online: 10 JAN 2013
- Article first published online: 27 NOV 2012
- Accepted manuscript online: 25 OCT 2012 11:18AM EST
- Received 26 February 2012, revised 6 October 2012 and accepted for publication 16 October 2012
Figure S1. The virtual image of binding site.
Figure S2. The receiver operator characteristic (ROC) curve plot obtained in the pharmacophore model validation process.
Table S1. Calculated RMSD values between thedocked and crystallized conformations for the selected four ALKinhibitors.
Table S2. Structures, bioactivities of 77 ALKinhibitors used for the pharmacophore model validation, togetherwith the fit values that were calculated by mapping withHypo1.
Table S3. Structures (in SMILES format) ofDecoy set compounds and their fit values that were calculated bymapping with Hypo1.
|cbdd12084_sm_TableS2-S3.xls||616K||Supporting info item|
|cbdd12084_sm_FigureS1-S2-TableS1.pdf||320K||Supporting info item|
Please note: Wiley Blackwell is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.