LiSIs: An Online Scientific Workflow System for Virtual Screening
2015
Modern methods of drug discovery and development in recent years make a wide use of computational
algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental
screening. In this manner the in silico models and tools initial replace the wet lab methods saving time and resources. This
paper presents the overall design and implementation of a web based scientific workflow system for virtual screening
called, the Life Sciences Informatics (LiSIs) platform. The LiSIs platform consists of the following layers: the input layer
covering the data file input; the pre-processing layer covering the descriptors calculation, and the docking preparation
components; the processing layer covering the attribute filtering, compound similarity, substructure matching, docking
prediction, predictive modelling and molecular clustering; post-processing layer covering the output reformatting and
binary file merging components; output layer covering the storage component. The potential of LiSIs platform has been
demonstrated through two case studies designed to illustrate the preparation of tools for the identification of promising
chemical structures. The first case study involved the development of a Quantitative Structure Activity Relationship
(QSAR) model on a literature dataset while the second case study implemented a docking-based virtual screening
experiment. Our results show that VS workflows utilizing docking, predictive models and other in silico tools as
implemented in the LiSIs platform can identify compounds in line with expert expectations. We anticipate that the
deployment of LiSIs, as currently implemented and available for use, can enable drug discovery researchers to more easily
use state of the art computational techniques in their search for promising chemical compounds. The LiSIs platform is
freely accessible (i) under the GRANATUM platform at: http://www.granatum.org and (ii) directly at:
http://lisis.cs.ucy.ac.cy.
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