Incorporating big data in medicinal chemistry

A new editorial on the pitfalls and benefits of incorporating big data.

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Medicinal chemistry, like most other scientific areas, has embraced big data as the new normal, but according to the latest editorial in Future Medicinal Chemistry, there are many challenges raised by this trend which must be satisfactorily overcome in order to best integrate big data into an improved model of drug discovery. The questions raised by the editorial's authors Scott J Lusher and Tina Ritschel are:

  •  How to collect, interpret, manage and disseminate these data
  • How to combine biochemical, cellular, structural, drug metabolism and pharmacokinetics data with pharmacological results and external patent and literature data
  •  How to ensure data are of sufficient quality, especially if from external sources, to reliably drive decision making
  •  How to extract the meaningful information, hidden patterns unexpected relationships, developing trends and useful connections from the growing volume of data
  •  How to support drug hunters and project teams addressing these challenges

The pair mark out the third question as one of the hardest challenges facing the field at the moment as the difficulties go beyond the relatively simple ones of integrating different types of data from multiple sources, but also include ensuring that the data is sufficiently validated. They refer to the Open PHACTS initiative as making some progress in this area by identifying relevant data from the broad area of publicly available data sources.

As well as outlining the challenges they face, Lusher and Ritschel describe the changes in skillsets and methods of working that will be needed for “drug hunters” to operate within this new environment. Drug hunters will have to be comfortable “identifying, assimilating, analyzing and visualizing complex data.”

Despite the difficulties, the authors maintain that if organizations take a practical approach to the management and utilization of data, there is a huge advantage to be gained in drug discovery.

Read the full freely available editorial here

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Gerald PJ Clarke

Contributor, FSG

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