Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening
The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous
data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and
integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics
tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided
with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein
ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for
efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud
environment for virtual screening studies that also provides workflow management, better usability and interaction with
end users using container based virtualization, OpenVz.
Keywords: Chemoinformatics, cloud computing, machine learning, molecular docking, OpenVz, sequence alignment, spectra
prediction, text mining, virtual screening.
Rights & PermissionsPrintExport