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computing tools in a single application InQuanto enables users to mix and match the latest quantum algorithms, advanced subroutines and chemistry-specific noise- mitigation techniques to make the best use of today’s quantum computers. The platform also helps computational chemists to break down larger, industrially relevant systems into smaller fragments that can run on today’s small-scale quantum machines. It uses Quantinuum’s open-source toolkit TKET to reduce the computational requirements for electronic structure simulations and maximise performance across the widest range of quantum devices and simulators. Patrick Moorhead, who is CEO and Chief Analyst of Moor Insights and Strategy, comments: ‘Quantum computing offers a path to rapid and cost-effective development of new molecules and materials that could unlock novel answers to some of the biggest challenges we face. The way to ensure progress is to start prototyping now – using real-world use cases, so that methods are tailored to solving actual needs of the industry. InQuanto is built to enable exactly this.’


AI-powered retrosynthesis Retrosynthesis helps to simplify the organic synthesis of a target compound. This has several potential benefits, which include


revealing different synthetic routes to create the target compound and cheaper synthesis procedures based on easily available precursor compounds. This is achieved by breaking a target compound into smaller constituent parts to develop a structural simplification. Developing drug molecules is a slow,


iterative process that involves sifting through thousands of candidates to find the one that’s most suitable. Researchers need to carry out large numbers of experiments across several rounds of optimisation. Merck has launched its retrosynthesis


software, Synthia Retrosynthesis Software, which helps to accelerate the development of new drugs by harnessing the power of AI to assist chemists in completing retrosynthesis on the compounds being worked on. Retrosynthesis software provides invaluable information that can recommend the best possible route to execute – minimising cost, the number of steps needed and creating the best chance of making the required molecule with the desired properties. This can dramatically reduce the time it takes for a chemist to think of a viable route in the lab. Engineered by chemists and computer


scientists for more than 15 years, Synthia Retrosynthesis Software is powered by sophisticated algorithms that can help experts access and use the vast amounts of


data on chemical synthesis collated across many decades of research. The tool works by harnessing the potential


of advanced algorithms powered by more than 100,000 expert-coded reaction rules – painstakingly sifting through retrosynthetic possibilities while, at the same time, examining what has been done, what could be done and what starting materials are available. This process begins with a researcher


identifying a new drug target, such as an enzyme involved in a disease-critical pathway. The search then starts for potential drug candidates that can specifically interact with the chosen target and produce the required effect but, to become a successful drug, a molecule will also need a host of other properties, including non-toxicity, solubility and stability. This is where optimisation and


streamlining of the workflow can occur. Merck’s Synthia Retrosynthesis Software software helps scientists to find different routes to make their molecules. It can be used to explore new and known solutions and eliminate approaches that won’t work. Ultimately, this software narrows down the most promising pathways, while also reducing the amount of unnecessary work undertaken by chemists who would traditionally conduct experiments manually to evaluate these different options.


New White Paper now online


Addressing the many intrinsic and external challenges to chemical synthesis has led to a highly complex system of regulations that involve numerous academic and governmental organisations in modern times


VIEW FOR FREE*


Reducing Risk & Improving Synthesis Outcomes with SYNTHIA Retrosynthesis Software


www.scientific-computing.com/white-papers www.scientific-computing.com | @scwmagazine


SCIENTIFIC COMPUTING WORLD


Summer 2022 Scientific Computing World 25


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