The Need for Innovation in New Drug Development
Global pharma R&D spend is running at >US$200bn with <1% success rate. The industry has seen a doubling of costs to develop a new drug since 2010; at the same time, ROI has fallen from 10% to 2%. Meanwhile demand continues to expand for increasingly personalised medicine to cure devastating chronic diseases. New digital technologies, in particular the use of Artificial Intelligence (AI), are now being embraced to help transform the efficiency and effectiveness of new drug development. Our niche area of focus is on the force-field energy configuration and crystal structure packing of new drug molecules which can manifest in different polymorphic forms.

Breakthrough Innovation
BioSimulytics has developed a linear-scaling first-principles method for calculating the configurational energy of a system, in particular the configurational energy of a system having a number of particles. The BioSimulytics invention, which is subject to an international patent application, is being applied to crystal structure prediction (CSP) for determining the most stable crystal structure or polymorph of a drug compound, as well as the most stable binding poses in protein-ligand complexes in the arena of structure-based drug design (SBDD) and computer-aided drug design (CADD). A description of some of the core underlying principles behind our breakthrough method as applied to Water-Ice molecules has been published in the Journal of Chemical Theory & Computation.
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BioSimulytics was formed in November 2019 as a spin-out company from the School of Chemical and Bioprocess Engineering at University College Dublin (UCD), Ireland. The company is backed by a combination of national funding through Enterprise Ireland and a number of private investors, and has received numerous awards for its innovative technology. BioSimulytics is now working with a number of leading global pharma companies, solution providers and research institutes on implementing its technology to drive major value enhancements in the drug research & development process.
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