LABORATORY INFORMATICS


Streamlining drug discovery


ROBERT ROE EXPLORES THE SERVICES AND SOFTWARE AVAILABLE TO SUPPORT ORGANISATIONS DRUG DISCOVERY RESEARCH


in the last 20 years of drug 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.’


Drug 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 that are 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, explains that much has changed


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‘It is a challenge but there are solutions that help you do that. 20 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 Rainer.


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 Rainer. ‘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 that resources are managed – largely to outsource IT as a cost saving measure – meant that many companies struggled to deliver the kind of computing environments that scientists require. Over time, this has led companies like RCH to deliver a bespoke research computing environment (RCE) that can


“There have been a lot of changes but one thing stays the same - the constant advancing speed of science”


Spring 2020 Scientific Computing World 25


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