How Can Firms Use Cheminformatics to Leverage Big Data during Compound Development?

Cheminformatics has transformed how companies handle data. How can digital solutions help organizations leverage data to gain valuable insights?
Image source: Flickr CC user Roy Luck

As technology advances, so does our ability to collect data from experimental assays and procedures. But the more data we collect, the more important it becomes to manage the information effectively. The sad reality is that we can easily get overwhelmed by the large volume, finding ourselves unable to use the accumulated knowledge to our advantage. However, the ability to access and mine huge swaths of data is necessary to drive advances in various industries.1 Let’s look at the Human Genome Project as an example. Because of this multimillion dollar collaborative effort, we now know the exact sequence that encodes human DNA. With that information, scientists can unlock the mechanisms behind specific biological processes in the body, in the hopes of developing therapies for various diseases and conditions.

The life sciences sector isn’t the only area that can benefit from leveraging large volumes of data. For instance, supercomputers have been used to identify new materials with the potential to improve fuel production. What about the chemical industry? How can cheminformatics make research, development and manufacturing more efficient?

Cheminformatics Can Use Data from Disparate Sources to Optimize R&D Workflow

Today’s chemical companies must deal with data from multiple sources: research laboratories, manufacturing facilities and business units. In an ideal world, this kind of knowledge should be used to optimize workflows, boost innovation and improve quality. How can it be leveraged so that key decision-makers gain the insights necessary to make informed choices for the betterment of their organization?2

With cheminformatics, organizations working in the chemical industries can connect disparate data repositories into a streamlined, unified system. For example, cheminformatics can integrate laboratory data with chemical databases.3 Let’s say an R&D lab wants to design a new material with low toxicity. By having access to the information contained in chemical databases, they’re able to design and screen for materials with that desired trait. If potential material candidates fall outside the requested specifications, researchers can eliminate them earlier in the R&D cycle, cutting down on time and costs in the long run.

This is just one way in which cheminformatics makes chemical manufacturing more efficient and increases innovation. Other areas that effective data leveraging can have a positive impact upon include:

  • Cost reduction: Effective tracking of materials ordered versus those actually used can provide a clearer picture of supply and demand during the manufacturing process. It can prevent ingredient surpluses that pose a risk of expiring before they can be used, resulting in wasted expenditures.
  • Bottleneck elimination: Along those lines, real-time material inventory tracking can also prevent workflow bottlenecks caused by insufficient ingredient amounts. With an integrated digital solution, researchers can predict when more material is required before on-hand inventory runs out.
  • Experimental status: One difficulty faced by today’s multinational organizations is keeping abreast of projects conducted in another geographical location or time zone. Cheminformatics software allows for status tracking, which is especially useful for projects divided into small pieces among collaborators in different locations.
  • Risk management: As safety regulations and agency oversight grow more stringent, chemical firms must ensure that they remain compliant. In addition, they need to minimize the risk of accidents because the past few years have been marked by highly publicized tragedies, attracting negative attention to the field. Before noncompliance or accidents occur, integrated digital solutions can identify areas for improvement and mitigate potential lapses.
  • Streamlined workflows: Cheminformatics also supports automation in the R&D laboratory. Experiments can be run and data analyzed without the need of an actual person, freeing up their productive time for other more meaningful tasks.

The prevalence of big data is only certain to increase in the coming years. As its presence becomes more pervasive, companies will need the correct tools to leverage the data in order to make the best decisions regarding R&D and manufacturing processes for their organizations. In order to gain and maintain market advantage, the ability to do so while keeping costs down and innovation pace high will be crucial.

BIOVIA offers a digital solution specializing in Chemicals Research and Development. It provides the necessary tools to help chemical firms streamline their R&D workflows by improving laboratory management, materials tracking and safety and compliance. By integrating resources, experimental information and data, the solution boosts collaboration between colleagues and departments. Important insights can be obtained, allowing continual process refinement. As a result, the R&D cycle is reduced and the pace of innovation accelerated. If your firm is interested in learning how cheminformatics can benefit your R&D efforts, then please contact us today to learn more.

  1. “Exploiting the data mine,” August 13, 2015,
  2. “How Big Data is Influencing Chemical Manufacturing,” May 26, 2015,
  3. “How Big Data is Changing Chemical Manufacturing,” February 23, 2016,

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