A Workflow System for Virtual Screening in Cancer Chemoprevention

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.