MATHEMATICS, SIMULATION AND MODELLING
Accelrys Modelling and Simulation Suite
29 March 2011
Described as ‘a pillar’ of the company’s enterprise R&D architecture, Accelrys' new Modeling and Simulation suite offers a unique platform approach to scientific modelling and simulation. The suite includes Discovery Studio software, Materials Studio software, the Pipeline Pilot Life Science and Materials Modelling and Simulation Collections, as well as the new QSAR Workbench, a packaged solution from Accelrys Professional Services. This suite offers scientific organisations engaged in pharmaceutical, chemical and materials R&D access to the broadest, deepest predictive science capabilities ranging across small molecules, biomolecules, chemicals and materials.
‘The use of predictive science is pushing deeper into the scientific value chain,’ said Dr Frank Brown, vice president and chief science officer at Accelrys. ‘Although modelling and simulation has typically been viewed primarily as a research tool, more organisations are depending on it to reduce the number and cost of experiments and generate fresh insights in the development arena. Deploying modelling and simulation software on a unified, scalable platform like Pipeline Pilot can help organisations that are currently simulating less than ten percent of experiments increase that proportion significantly. This is one way to meet the critical performance, cost and innovation goals that define today's increasingly information-driven R&D environment.’
Accelrys Discovery Studio provides comprehensive modelling and simulation capabilities for computational chemists, computational biologists and other scientists engaged in small molecule and biotherapeutics-based research. The Materials Studio brings a comprehensive set of validated materials modelling and simulation methods to scientists working in chemicals and materials R&D, as well as drug development. Materials Studio offers user-friendly access to a complete range of scientific capabilities for modelling crystal structure and crystallisation processes; for property prediction for molecules, polymers, catalysts and other materials; and for the development of structure-activity relationships.
The Accelrys QSAR Workbench, built on Pipeline Pilot and developed in collaboration with pharmaceutical company GlaxoSmithKline, automates and accelerates the development, validation and deployment of predictive Quantitative Structure-Activity Relationship (QSAR) models, improving decision making in R&D organisations. The unified Pipeline Pilot platform underlying the QSAR Workbench extends the productivity and reach of expert statisticians, enabling life science organisations to extend the range and impact of their computational experts. QSAR Workbench can also fuel innovation in materials science, enabling scientists working on polymers, surfactants and inorganic crystals to use statistical modelling in creating superior materials.