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Sci Rep. 2014 Apr 14;4:4668. doi: 10.1038/srep04668.

Designing of promiscuous inhibitors against pancreatic cancer cell lines.

Author information

1
1] Bioinformatics Centre, CSIR-Institute of Microbial Technology, Chandigarh-160036, India [2].
2
1] Bioinformatics Centre, CSIR-Institute of Microbial Technology, Chandigarh-160036, India [2] Centre for Microbial Biotechnology, Panjab University, Chandigarh-160014 [3].
3
Bioinformatics Centre, CSIR-Institute of Microbial Technology, Chandigarh-160036, India.

Abstract

Pancreatic cancer remains the most devastating disease with worst prognosis. There is a pressing need to accelerate the drug discovery process to identify new effective drug candidates against pancreatic cancer. We have developed QSAR models for predicting promiscuous inhibitors using the pharmacological data. Our models achieved maximum Pearson correlation coefficient of 0.86, when evaluated on 10-fold cross-validation. Our models have also successfully validated the drug-to-oncogene relationship and further we used these models to screen FDA approved drugs and tested them in vitro. We have integrated these models in a webserver named as DiPCell, which will be useful for screening and designing novel promiscuous drug molecules. We have also identified the most and least effective drugs for pancreatic cancer cell lines. On the other side, we have identified resistant pancreatic cancer cell lines, which need investigative scanner on them to put light on resistant mechanism in pancreatic cancer.

PMID:
24728108
PMCID:
PMC3985076
DOI:
10.1038/srep04668
[Indexed for MEDLINE]
Free PMC Article

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