Mining of the chemical information in GRID environment

摘要

Data mining and knowledge exploration of chemical information is the key step in life science fields, such as drug discovery, property/activity prediction and many others, where the meaningful linking of experimental knowledge and information about chemical structure is necessary. In these fields the applications are often based on quantitative structure activity/property relationship (QSAR/QSPR) models, where relevant information for models is extracted from the large data sets of molecular descriptors. This requires multiple software packages to be used and linked via usually complicated workflow. It also requires extensive computational resources to be accessed via Grid middleware when applied to the complex datasets and/or when the time factor in decision support is critical. The OpenMoIGRID system provides a grid-enabled infrastructure for molecular design and engineering, including tools for QSAR/QSPR modelling and building automated scientific workflows on top of the UNICORE Grid middleware. In the present article, the OpenMolGRID system is used for the modelling of the inhibition of aspartyl protease enzyme. Efficient inhibition of this enzyme can combat HIV-1. (C) 2006 Elsevier B.V. All rights reserved.