Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 22, Issue 3-4, Pages 239-263Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2010.548830
Keywords
EGFR tyrosine kinase; HER 1; Discovery Studio; pharmacophore; docking; virtual screening
Categories
Funding
- CSIR, New Delhi
- ICMR, New Delhi
Ask authors/readers for more resources
A pharmacophore model has been developed using diverse classes of epidermal growth factor receptor (EGFR) tyrosine kinase (TK) inhibitors useful in the treatment of human tumours. Among the top 10 generated hypotheses, the second hypothesis, with one hydrogen bond acceptor, one ring aromatic and three hydrophobic features, was found to be the best on the basis of Cat Scramble validation as well as test set prediction (rtraining = 0.89, rtest = 0.82). The model also maps well to the external test set molecules as well as clinically active molecules and corroborates the docking studies. Finally, 10 hits were identified as potential leads after virtual screening of ZINC database for EGFR TK inhibition. The study may facilitate the designing and discovery of novel EGFR TK inhibitors.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available