OpenMolGRID, a GRID Based System for Solving Large-Scale Drug Design Problems

In our days, pharmaceutical companies are screening millions of structures in silico. These processes require fast and accurate predictive QSAR models. Unfortunately, at the moment these models do not include information-rich quantum-chemical descriptors, because of their time-consuming calculation procedure. These challenges make indispensable the usage of large-scale QSAR calculations on GRID systems. These “high-throughput ” informatics systems provide the facility to develop QSAR models on a vast number of model compounds in a short time and also the fast application of the novel method on an unprecedently high number of molecules. OpenMolGRID (Open Computing GRID for Molecular Science and Engineering) is going to be one of the first realizations of the GRID technology in drug design. Based on security considerations and its easy plugin technology UNICORE was selected as Grid middleware for the system (for additional info see the contribution of Mathilde Romberg et al., titled ‘Support for Classes of Applications on the Grid’). The OpenMolGRID system is designed to build forward- and reverse-QSAR models based on thousands of different type of descriptors, many of them requiring computation intensive 3D calculations. For reallife testing purposes, 30,000 novel and diverse structures have been synthesized and IC50 values for in vitro human fibroblast cytotoxicity (i.e. the concentration of compound that kills the 50 % of the cells) i

Evaluation of SILP-Pd catalysts for Heck reactions in a microfluidics-based high throughput flow reactor

Abstract Heck reaction of aryl iodides and methyl acrylate was carried out in an X-Cube™ reactor in the presence of supported catalysts. Palladium was immobilised by different methods on silica with covalently grafted ionic liquid moieties. Activity and selectivity of the SILP-Pd (supported ionic liquid phase) catalysts were found to depend greatly on the conditions (such as solvent and additives) of immobilisation. By the proper choice of the methodology used during heterogenisation, a selective catalyst, showing stable performance for hours on stream, was obtained