classification analysis of hiv rnase h bioassay n.
Download
Skip this Video
Loading SlideShow in 5 Seconds..
Classification Analysis of HIV RNase H Bioassay PowerPoint Presentation
Download Presentation
Classification Analysis of HIV RNase H Bioassay

Loading in 2 Seconds...

play fullscreen
1 / 6

Classification Analysis of HIV RNase H Bioassay - PowerPoint PPT Presentation


  • 160 Views
  • Uploaded on

Classification Analysis of HIV RNase H Bioassay. Lianyi Han Computational Biology Branch NCBI/NLM/NIH Rocky ‘07. Introduction. The need for new anti-HIV agents Drug resistant mutations Side effect / Toxicity The limit in virtual screening techniques Huge chemical space

loader
I am the owner, or an agent authorized to act on behalf of the owner, of the copyrighted work described.
capcha
Download Presentation

PowerPoint Slideshow about 'Classification Analysis of HIV RNase H Bioassay' - Jims


An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -
Presentation Transcript
classification analysis of hiv rnase h bioassay

Classification Analysis of HIV RNase H Bioassay

Lianyi Han

Computational Biology Branch

NCBI/NLM/NIH

Rocky ‘07

1

introduction
Introduction
  • The need for new anti-HIV agents
    • Drug resistant mutations
    • Side effect / Toxicity
  • The limit in virtual screening techniques
    • Huge chemical space
    • Structure and activities
  • The challenge to generate new hypothesis
    • Noise reduction
    • Knowledge exploration

2

hiv 1 reverse transcriptase associated ribonuclease h assay
HIV-1 reverse transcriptase associated ribonuclease H assay

HIV-1 RT-RNase H assay

  • Designed by Dr. Michael Parniak of the University of Pittsburgh
  • PubChem, AID 565
  • 65218 compounds tested, 1250 of them are actives
  • Distributions of all compounds tested in The HIV-1 RT-RNase H assay

inactives

actives

Associations among actives and inactives

(Tanimoto ≥ 0.95)

3

a learning machine

1

1

0

Summation Layer

Fingerprint processing

Output Layer

New Compounds

Hidden Layer

A learning machine
  • PubChem fingerprint: Numerical understanding of molecular structures

2-Methyl pentane (1,1,…0)

  • Probabilistic Neural Network : Machine learning

4

model evaluation
Model evaluation
  • 10 fold Cross validation
    • Sensitivity 86.4%
    • Specificity 92.0%
    • Matthews correlation coefficient 0.26
  • Receiver Operating Characteristic (ROC) curve analysis
    • Area Under Curve (AUC) : 0.90

5

conclusions
Conclusions
  • The bioactivity data of HIV-1 RT-RNH assay can be learned for new hypothesis
  • The machine learning of HTS data can be used for virtual hits exploration

Acknowledgements

  • Yanli Wang
  • Steve Bryant
  • This research was supported by the Intramural Research Program of the NIH/NLM

6