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support drug discovery and biotech organisations scientific computing needs. ‘That has opened up opportunities


for companies to come in and provide services that meet the demands of customers that traditional IT could not meet,’ stated Rainer. ‘IT has a different role that fits the rest of the business, which, for the most part, compared to science and research is fairly standard.’ Scientists might need new resources


or to adopt a new technology quickly and that is not necessarily supported through a traditional IT model. ‘We found a niche that has evolved to support that scientific computing realm. We fit between IT and we fit between science and we have experience and expertise on both sides,’ said Rainer. Phil Eschallier, chief technology officer


at RCH Solutions, added: ‘Life science companies whether it is pharma biotech etc are going to higher PhD scientists to do science and what we do is do something very well, which allows them to do what they are good at instead of forcing scientists to do both the science and the IT.’


Streamlining molecular discovery Optimising software and the underlying


technology can be a hugely important step in ensuring organisational efficiency. Tools such as computer aided drug discovery (CADD) can help organisations make better use of the structural knowledge of either the target (structure- based) or known ligands with bioactivity (ligand-based) molecules. This can be used to highlight potential drug candidates for further study. Cresset has several tools available for small molecules drug discovery including protein-ligand analysis, molecule design, ligand-based virtual screening and many other tools. For example, the newly released ‘Flare V5’ builds on Cresset’s established structure-based design platform - integrating ligand-based methods. The latest version embeds functionality previously available in Cresset’s Forge


”That has opened up opportunities for companies to come in and provide services that meet the demands of customers that traditional IT could not meet”


26 Scientific Computing World Spring 2021


software, such as qualitative and quantitative SAR models, pharmacophore building 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 centers 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.’ 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 for 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,’ notes 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 that 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 modelers, 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 analytics and AI and ML the requirements to support these systems continues to increase. This is leading more and more companies in biotech and drug discovery to adopt managed services which free the organisation to focus on its scientific output.


@scwmagazine | www.scientific-computing.com


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