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When are open-source drug discovery solutions a good fit?
We should first clarify that when we’re speaking about open-source tools, it means the code is available to inspect, modify and redistribute. Many drug discovery tools are both open-source and free of charge, though their licensing details may affect how they can be commercialised and integrated with other systems.
The open-source portfolio covers a range of applications. You’ll find specialist tools for molecular docking and structure-based design, 3D visualisation, cheminformatics and data analysis, molecular dynamics, and machine learning models.
These tools can be incredibly powerful in the right environment, specifically when your needs align with what the tool offers, you can dedicate resources to keeping everything running smoothly, and you have required computational chemistry expertise within your team. To capitalise on these tools, you need team members that have confidence in reading and writing code who can troubleshoot workflows and understand the results.
You might consider how well these tools fit into your workflow, and the hidden costs that might arise as your project progresses.
Too good to be true? The hidden costs behind “free” drug discovery software
When something appears without cost, it’s worth considering the saying: you get what you pay for. Freeware often comes with hidden costs that might not be immediately apparent but can have a significant impact on your project’s timeline and resources.
Technical barriers and resource demands
Open-source software can require specialist knowledge in computational chemistry and programming, with steep learning curves that divert time and resources from core objectives. Often, development efforts have gone solely into creating problem-solving tools rather than packaging the capability into an accessible and user-friendly format.
Further, installation and integration with existing platforms can be complex, potentially adding unforeseen personnel costs. Additionally, maintaining these tools requires time to monitor for community updates, troubleshoot bugs, and adapt to evolving research applications.
Operational limitations and risks
Without dedicated support, open-source solutions provide no guaranteed response time or resolution path when any issues occur. This can soon escalate from frustration to weeks-long delays, distracting you from the drug discovery work you were hired to do! The community can be a valuable resource, but asking questions can sometimes feel like shouting into the void. By the time you do receive an answer, you might have already made the decision to move your project in a different direction.
Performance issues can become more evident as projects scale to the large datasets common in pharmaceutical research. This often necessitates expensive hardware upgrades or architectural redesigns.
Additionally, the basic functionality of open-source software can lead to a patchwork approach of using multiple tools that become increasingly challenging to maintain and validate. Not only can this hinder productivity but can also leave your team at risk – if you have a sole person responsible for managing your open-source toolkit and they leave, key knowledge and capability may disappear with them.
Commercial tools can bring added value and return on investment
While commercial software packages have license fees, they bring many additional benefits that can quickly realise return on your investment.
Take our StarDrop™ platform as an example. It has been designed for accessibility, meaning it can be effectively used by any medicinal chemist regardless of computational expertise. Not only does this reduce upskilling time, it also empowers wider adoption of powerful methods for molecular design, optimisation and data analysis. As with all of our software, StarDrop offers dedicated support, including applications training and technical assistance, to allow you to work as productively as possible.
As a flexible platform, there is a huge range of customisation options that enable you to build the workflows you need, while also allowing you to adapt to new applications and technologies. We take on feedback and requests from our users, updating and adding new functionality so it reaches the wider user community. We’re scientists too and we’re in this together – we want to give teams the best possible tools to reach success in their drug discovery programmes.
Summary
Open-source freeware is, and will continue to be, integral to drug discovery. It provides a valuable pathway for academics to share the latest methods with the scientific community for validation and application. However, understanding their limitations can help you make informed decisions about which solution will deliver the most value for your needs, and ultimately accelerate your path to successful drug candidates.
When evaluating software solutions for drug discovery, it’s important to consider your current and future needs. While open-source tools are available at no charge, it’s important to understand and mitigate risk associated with potential costs arising from implementation, training and ongoing support and maintenance.
Author contributions: Rae Lawrence, Product Manager at Optibrium.
About the author
Imran Ghauri
Account Manager
Imran holds a Chemistry degree from Swansea University. His career began with five years in commercial business acquisition and account management at Pfizer and Fisons Scientific, followed by 25 years of expertise in IT recruitment and energy consultancy.
A longstanding fascination with drug discovery – particularly how medicinal and computational chemists utilise AI and ML to accelerate the identification of drug candidates – led Imran to join Optibrium in 2022. Imran works collaboratively with scientists to provide effective solutions that advance their project goals and objectives.
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