computational methods deliver without committing to a significant investment
Maintaining an in- house team is a luxury, and outsourcing offers a way to benefit from the advantages that
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capabilities and expanded QSAR functionality, powered by the Flare Python API. In a recent blog post, Martin
Slater, director for Cresset Discovery Services, discussed the potential to outsource computational chemistry to complement internal research. ‘Our CADD scientists apply the best ligand and structure-based solutions for each project, and supplement our own suite of software with select third-party tools. ‘Cresset software centres around our
proprietary XED force field to describe molecules as they behave in a biological context,’ Slater continued. ‘Working with Cresset’s field technology gives a rich, informative view of each individual molecule that allows us to perform experiments such as scaffold hopping and fragment replacement. ‘We find that this view resonates
with synthetic chemists, who tend to think about molecules in terms of their electronic characteristics, such as electron-rich or electron-poor, when assembling them. The result is a method that is both cutting-edge but also intuitive to the scientists who will apply the results.’
www.scientific-computing.com
Cresset has always provided
consultancy alongside its software, but over the past few years there has been a steady growth in demand for consultancy services. Just as there is growing demand for hardware support for drug discovery, there is also a need to support the software. ‘Maintaining an in-house team is a
luxury, and outsourcing offers a way to benefit from the advantages that computational methods deliver without committing to a significant investment,’ noted Slater. Cresset has considerable experience in applying computational methods to any type of molecular discovery. Primarily, this means pharma and biotech organisations, but the company also collaborate with teams from the agrochemical, and flavour and fragrances, industries. ‘As the Cresset technology can
work with or without the structure of a target protein, we are able to work on the widest range of target classes,’ said Slater. ‘Having an unknown target protein structure can simplify matters when engaging in a discovery project. For example, if we’re trying to modify
an active compound that is unusable, either due to off-target effects or patent conflicts, but keep the biology the same. We can characterise the molecule according to its field activity and look for compounds with new chemistry that have the same activity, which are often from a different structural class. If a company identifies a problem or bottleneck they would like support with, we’ll set up a free initial discussion with our modelling experts to evaluate whether it is a project we believe we can help with.
‘When a customer chooses to
collaborate with Cresset, they get access to the entire discovery services team, not just an individual,’ stressed Slater. ‘Each project employs our expert modellers, application scientists and medicinal chemists to provide specific chemistry knowledge.’
Developing a research computing environment As the complexity of these services continues to increase, with drug discovery companies now regularly delving into the worlds of high- performance computing, advanced
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