A workflow system for virtual screening in cancer chemoprevention

Author

Kannas, Christos C. ; Achilleos, K.G. ; Antoniou, Z. ; Nicolaou, C.A. ; Pattichis, C.S. ; Kalvari, I. ; Kirmitzoglou, Ioannis ; Promponas, Vasilis J.

Author_Institution

Dept. of Comput. Sci., Univ. of Cyprus, Nicosia, Cyprus

fYear

2012

fDate

11-13 Nov. 2012

Firstpage

439

Lastpage

446

Abstract

Computer-aided drug discovery techniques have been widely used in recent years to support the development of new pharmaceuticals. Virtual screening, the computational counterpart of experimental screening, attempts to replicate the results from in vitro and in vivo methods through the use of in silico models and tools. This paper presents the LISIs platform; a web based scientific workflow system for virtual screening that has been implemented primarily for the discovery of chemoprevention agents. We describe the overall design of the system as well as the implementation of its various components. Indicative results from early applications of the system are also presented to illustrate its potential uses and functionalities.

Keywords

Internet; bioinformatics; cancer; drugs; medical computing; LISI platform; Web based scientific workflow system; cancer chemoprevention; chemoprevention agents; computer aided drug discovery technique; in silico model; in silico tool; life science informatics system; pharmaceutical development; virtual screening; Biology; Cancer; Chemicals; Communities; Compounds; Drugs; Predictive models; chemoinformatics; chemoprevention; drug discovery; predictive models; scientific workflow; virtual screening;

fLanguage

English

Publisher

ieee

Conference_Titel

Bioinformatics & Bioengineering (BIBE), 2012 IEEE 12th International Conference on

Conference_Location

Larnaca

Print_ISBN

978-1-4673-4357-2

Type

conf

DOI

10.1109/BIBE.2012.6399766

Filename

6399766