BioGrid Computing Symposium 2001, National University of Singapore, 26 Oct. 2001

1. Bio-Instrument Signal Processing :A Prospective GRID-Based Application to Enhance Drug DiscoveryShen Haige, Liu Fang and Ke YouanBISP Unit, Laboratory BioInformatics Programme,BioInformatics Centre, National University of SingaporeE-mail: haige@bic.nus.edu.sg Tel: 871-9705 Fax: 779-0724 BioGrid Computing Symposium 2001, National University of Singapore, 26 Oct. 2001

2. Overview • Bio-Instrument signal processing (BISP) in drug discovery for natural products • Problems in BISP-aided drug discover for natural products • BISP based on GRID technology

3. BISP in drug discovery The applications of signal processing methods to data generated by bio-instruments provide efficient soft-solutions to some problems in drug discovery. B I o | S A M P L E S User Sig Pro LC/MS F u s I o n LC/UV Sig Pro User NMR Sig Pro User MALDI Sig Pro Sig Pro QTOF User Signal Processing Data Acquisition

4. BISP in drug discovery Our problem-solving algorithms • Data format translation • Denoising • Visualization • Crude extract dereplication • Compound purity measure • Mixture main component estimation • Bio-active compound detection • Compound structure analysis (under development) • Protein sequence analysis (under development)

5. Problems in BISP-aided drug discovery Problems in BISP-aided drug discovery for nature products • Tremendous amount of samples & large-scale databases; • Diverse instruments control & data accessing; • Data processing and re-allocation; • Integration of analysis results from different data sources; • The calculation burden brought by increasing size of single bio-instrument data and some sophisticated algorithms; • Geographically distributed databases; • Data and results exchange between different work groups.

6. Problems in BISP-aided drug discovery Once bio-instrument data are digitized and the traditional industry turns to seek much higher efficiency and profits from the aid of information technology, it will no longer be satisfied with the single pipeline and close operation mode. Good technology needs to be made full use in an environment with great-scale resources.GRID is the right technology in such a context.

7. Applications of BISP Access to computation, databases (sample, old extract, bio-active compound, chemistry knowledge databases) & information about system BISP based on GRID technology Resources coordinating & system monitoring Internet protocols & authentication Bio-Instruments (LCMS, LCUV, NMR, MALDI, QTOF ……), Networks & computers

8. BISP based on GRID Technology New Sample Database Crude Extract Database New Sample Save in Database Group A: Crude Extract Dereplication Bio-Instruments Data Translation; Denoising; Feature Extraction for Further Processing New Extracts Replicate Extracts Bio-Active Compounds (Isolation) Potential Components Database Group D: Chemical Analysis Group B: Bio-active Compound Dereplication Group C: BioAssay Chemistry Knowledge Database Bio-Active Compound Database

9. Grids are expected to drive the economy of the 21st century in a similar fashion to how electrical power grids drove the economy in the 20th century.------From GRID’2000 The first IEEE/ACM International Workshop on Grid Computing Bangalore, India, 17 Dec 2000