LABORATORY INFORMATICS GUIDE 2022
Streamlining drug discovery
Robert Roe explores the services and software available to support organisations’ drug discovery research
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development: ‘There have been a lot of changes, but one thing stays the same – the constant advancing speed of science. That makes it difficult to keep pace and it makes it difficult for the people that support scientists. ‘It is a challenge, but there are
rug discovery is a complex process that requires increasing resources and time to generate
new molecules. As the processes have matured there is an increasing reliance on computational methods to accelerate the discovery process. The use of computational chemistry
software, such as computer-aided drug discovery (CADD), analytics, and large-scale simulations, are being increasingly deployed by drug discovery companies. This is also compounded by emerging technology, such as artificial intelligence (AI) and machine learning (ML) methods, which drive the requirements for computing infrastructure to support research. These changing requirements
force organisations to look at their infrastructure and staffing, as these advanced computing platforms require IT expertise alongside domain experts in a number of scientific disciplines. There are also knock- on effects from these changing requirements driving the creation of new software and services that can support these companies and allow them to focus on science, rather than supporting software and developing IT infrastructure. Michael Riener, president of RCH Solutions, explained that much has changed in the last 20 years of drug
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solutions that help you do that. Twenty years ago, many companies would not have needed RCH. A scientist sitting in his lab had their whole environment to himself, operating in a silo with all the resources available to him from a scientific computing standpoint. As things evolved, the business changed due to cost challenges and the like,’ added Riener. Although the exact timeline varies
for each organisation, ‘at some point a decision was made’ to start sharing those resources with other people. ‘Inevitably, service gets diluted and goes down, and all the good people leave,’ exclaimed Riener. ‘Then it went a step further: lets outsource compute and IT services. And while that can save money, the outcome is not always what you want.’ This shift in the way resources
are managed – largely to outsource IT as a cost-saving measure – meant many companies struggled to deliver the kind of computing environments scientists require. Over time, this has led companies like RCH to deliver a bespoke research computing environment (RCE) that can 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 traditional IT could not meet,’ stated Riener. ‘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 Riener. 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 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 software, such as qualitative and quantitative SAR models, pharmacophore building
www.scientific-computing.com
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