University of Lyon Researchers Leverage ACD/Percepta in Search of Green Rocket Fuel
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ACD/Labs, a Toronto-based chemistry software company, has announced that for the past three years professor Raphael Terreux of the University of Lyon has relied on the ACD/Percepta Platform for a collaborative research project investigating new, environmentally friendly high energy materials. Since leveraging the full suite of ACD/Percepta toxicity and ADME predictors, professor Terreux’s team has been able to uncover new findings about the application of chemicals used in rocket propellants and explosives. In doing so, the research program hopes to identify a more ecological approach to these harmful materials.
Today, RDX and perchlorate are the most common chemicals selected for the formulation of rocket propellants and explosives. They are often used in both civilian and military applications but they raise major concerns about soil and ground water contamination. In fact, professor Terreux believes that in time rockets will no longer be in use due to environmental concerns.
“ACD/Percepta allows us to predict the toxicity of various molecules for which very little clinical or experimental data is available. However, the most important thing is that the software is not a ‘black box’ and it is easy to use,” says professor Terreux. “The input is a structure and the output is easy to interpret. Not only this, the software tells me how much confidence I should have in the prediction result by providing a measure of reliability and displaying similar structures from the database.”
Every summer ACD/Labs extends temporary licenses to professor Terreux for use in his post-graduate course in the Faculty of Pharmacy. “Quite often students will believe everything a piece of software tells them. ACD/Percepta helps teach them to use all the information provided. Reliability values in the software help them question why a predicted result may not match experimental data. It gets them thinking more sensibly about the role of predictions in science,” he added.
“It is a pleasure to continue supporting academics in both teaching and research,” says Dr. Gabriela Cimpan, Director of European Sales (ACD/Labs). “Today’s post-graduates are often supporting industrial research and making significant contributions early in their careers, and we are honored to be a part of that at ACD/Labs.”