Future-proofing drug discovery through flexible platforms


Dr Robert Scoffin, CEO, and Tim Cheeseright, Chief Technology Officer, at Cresset, explore the importance of flexible solutions for future-proofing drug discovery. 

The ability to respond to changes in patient and customer needs is a constant challenge in the pharmaceutical industry, with ever-evolving requirements influencing even the earliest stages of the drug discovery pipeline. In this competitive landscape, companies must have solutions in place to facilitate a quick and efficient response, foster innovative thinking, and allow for seamless collaborative efforts across the drug discovery process.

To meet these demands, finding a drug discovery platform that can be mapped efficiently into current working practices is paramount. This limits the impact on current discovery operations while also preparing an organisation to meet future challenges and customer needs.

Addressing challenges with flexible approaches

Flexible solutions can address current challenges while also instilling adaptability as the drug discovery landscape and patient needs evolve. Some of the current challenges include:

  • Data complexity and changing project needs: As a project matures, the problems faced also evolve. For example, the information necessary at the inception of a project (hit finding phase) is very different from the information generated further down the discovery pipeline in the hit-to-lead or lead optimisation phases. As a result, different tests with more complex data structures will be required. Drug discovery platforms need to have the flexibility to implement and manage different tests and data at different stages depending on the problem that needs to be solved. Being able to move smoothly between different parts of the application workflow is essential to obtain key insights and accelerate the discovery process.
  • Streamlining routine administrative tasks: Administrative tasks are an essential part of any organisational workflow. However, in a pharmaceutical organisation, this can be time wasted for expert scientists, with their value better maximised by completing scientific tasks that require their attention. Having an adaptable platform in place that can be designed to automatically manage these tasks and remove them from a scientist’s workload is key.
  • Communication challenges across continents: Due to the international nature of drug discovery,navigating effective communication has become more difficult with cross-continental collaboration and remote working practices more commonplace. Introducing a secure, centralised, and accessible platform that offers agility and reduces silos of data can ease communication, foster collaboration, and drive efficiency.
  • Changing contract research organisations (CROs): Throughout the lifecycle of a project, changes to CROs may be necessary due to various factors including changing market conditions, which can result in onshoring/offshoring. Navigating these adjustments can be complex. Having a flexible platform in place that eases these changes in relationships can ensure that no processes are affected, data integrity and security are protected, and the smooth supply of critical materials and data is maintained.

As new information emerges during the drug discovery process, enabling research teams to explore new modalities to better treat chronic disease indications, having a flexible platform that can be seamlessly tailored to the needs of the project, stage of discovery, and current market trends is essential.

Introducing technological innovation

Technological advances can instil agility and address an organisation’s pain points, helping to navigate data complexity, mitigate silos, and streamline drug discovery.

Cloud computing platforms have changed the way that data is stored, accessed, and processed, easing collaborative efforts across the globe. Acting as a single source of information, data can be accessed in real time by all collaborators. In addition to fostering cross-continental collaborative workflows, cloud computing efforts also help to bridge the gap between ‘wet lab’ and office-based chemists, driving better-informed decision-making. Traditionally this relationship has been more transactional, with each group waiting for the other to send across information in a slow and iterative manner. With a cloud-based platform on hand, information can be immediately accessed by both parties for simultaneous real-time analysis and insight.

In addition to enhanced data visibility, modern informatics systems can automatically capture and provide a historical narrative of where data has come from, who uploaded it, and when, providing project governance, auditing, and visibility. This can help when personnel or CROs change throughout the course of a project. Choosing a platform that can support different CROs means that data can easily be accessed and processed, irrespective of the vendor. This reduces the likelihood of disruption when changing partners while enabling the addition, and evolution of CROs over the course of a project.

Artificial intelligence and machine learning

In parallel to the adoption of flexible cloud-based systems, there is increasing application of artificial intelligence (AI) approaches which can be utilised at various levels to both accelerate calculations, such as approximating the quantum mechanics of ultra-large compound libraries, and detect patterns in data to provide decision support. With machine learning (ML) and large language models (LLMs) being particularly useful for understanding large volumes of data, it is increasingly valuable to apply these methods in the chain of Data -> Knowledge -> Insight -> Action. A flexible informatics platform provides the foundation for the gathering of the data, and the start of the transformation process to arrive at concrete actions. An example could be understanding the process bottlenecks across the DMTA cycle, but built from the perspective of analysing actual outcomes from multiple projects over a period of time.

Future-proofing drug discovery

Opting for a platform that has the ability to change and adapt as a result of evolving drug discovery needs is essential to maintaining a market advantage and future-proofing an organisation.  Embracing flexibility as technology continues to advance offers a long-term solution to overcoming current drug discovery challenges for future-forward organisations where innovation can thrive.

About the authors

Dr Robert ScoffinDr Robert Scoffin is an expert in the fields of molecular modeling and cheminformatics. His DPhil is in Chemistry from the University of Oxford. Rob is passionate about applying computational methods to help meet medical challenges. He believes drug discovery and design can be streamlined and improved through the use of computational methods, resulting in better drugs being brought to market sooner. Rob joined Cresset as CEO in 2010 and now also serves as Chairman. He also serves as co-Chairman for Torx Software, a collaboration between Cresset and Elixir Software.

Tim CheeserightAfter a DPhil in Chemistry at the University of Oxford, Tim gained experience as a medicinal chemist and a molecular modeler at Peptide Therapeutics and Medivir. Tim was a co-founder of Cresset when the company was formed in 2002 and has been instrumental in developing the easy to use scientific software that characterises Cresset today. As CTO Tim is responsible for Cresset’s range of software for computational chemists and medicinal chemists. Tim’s commitment to innovative, usable and accessible science is evident in every release.

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