How much does 3D molecular modelling software cost? 

Author

  • Kylee Miller

Licensing costs for 3D molecular modelling software can range anywhere from $50,000 to $1,000,000 a year. When you’re looking to purchase a solution, it’s important to evaluate the capabilities on offer as well as the pricing structure. Some solutions can come with hidden costs for additional user licenses, support and add-on features that should all be considered as part of your investment, whereas we’ve kept things straightforward with BioPharmics. 

Introduction

3D molecular modelling plays a vital role in modern drug discovery, offering powerful applications to streamline research, reduce costs, and deepen molecular understanding. However, it also comes with challenges that can limit its effectiveness and accessibility. In this post, we explore key factors to consider when selecting 3D modelling software. 

The cost of 3D molecular modelling 

While 3D molecular modelling technology does bring long-term time and cost-savings, the price tag can be substantial, ranging anywhere from $50,000 to $1,000,000 per year, with additional costs for computational resources, support, training, and maintenance. Therefore, it’s essential that buyers thoroughly assess various factors before making a purchase to make sure they get the most return on their investment. 

Factors to consider when purchasing 3D modelling software

Software capabilities and applicability 

Ensure that the software’s features match the specific challenges you’re looking to address. For 3D molecular modeling, consider the following applications: 

  1. Exploring 3D conformations of compounds and their ​interactions with targets to guide the design of better molecules 
  1. Accurately predicting affinity or rank-ordering compounds to priorities candidates before synthesis 
  1. Identifying novel active compounds as starting points for your projects or new avenues of exploration 

While each use case has its own unique strengths, they are highly complementary and can bring added value when used in combination.  

Ease of integration and scalability 

Evaluate how well the software will integrate with your existing workflows and other tools you are using. Think, can it handle your current and future computational demands, especially for large-scale projects? 

Support and training 

Consider the required customer support, user guides, and training that will be needed to ensure you get the most out of the software. For 3D modelling platforms, the amount of support required will depend on the users’ computational expertise and the accessibility of the software. Does the technology offer intuitive graphical user interfaces (GUIs), or is it predominantly accessed through the command line?  

For instance, over the past decade, the BioPharmics platform has been primarily accessed from the command line by computational chemists, molecular modellers and technically adept experimental scientists. However, recently some of the functionality has been implemented in a PyMol GUI, making it very simple and easy to use, opening up these capabilities to non-expert users.  

BioPharmics: Simplified licensing for 3D molecular modelling 

Unlike many 3D modelling platforms that are licensed on a per-token basis, we’ve opted for a straightforward approach with BioPharmics. Our all-inclusive licensing model supports unlimited users and CPU usage across the entire suite of methods: 

  • ForceGen: Fast and accurate conformer generation 
  • Surflex-Dock: Extensively-validated and fully-automated docking 
  • eSim: High-performance 3D virtual screening and pose prediction 
  • QuanSA: Binding affinity prediction using machine learning 

This means anyone in your organization can use the platform as needed without worrying about usage limits or additional fees. Your annual subscription fee (ranging from $100,000 to $250,000 depending on organization size) includes everything you need to succeed, including comprehensive training and ongoing support from our application scientists. 

Why have we chosen this way? We believe it has a number of benefits: 

  • Freedom to innovate: All BioPharmics capabilities are available to every user, allowing your scientists to focus on discovery rather than license management 
  • Easy budget planning: With all costs known upfront, you can avoid unexpected expenses 
  • Future-proof investment: Your team are free to adapt and scale to new or growing applications under the same license 
  • Simplified deployment: This approach allows for rapid deployment of large-scale calculations across either cloud-based or in-house computing resources 

In summary 

When selecting 3D molecular modelling software, carefully weighing capabilities against cost structure is crucial for maximising your investment. The right solution should provide robust tools while offering transparent pricing that aligns with your workflow and research goals.  

BioPharmics represents one approach to addressing these considerations through its inclusive licensing model. If you’re interested in exploring how these capabilities could enhance your 3D drug design efforts, book a demo to discover if it aligns with your specific requirements. 

About the author

Kylee Miller

Account Manager

Kylee holds a Masters in Pharmaceutical Sciences, and an MBA from Concordia University-Wisconsin.

She previously worked as a Research Scientist at Estrigenix Therapeutics and is passionate in leveraging computational methods to accelerate the delivery of new medicines to patients.

Linkedin

More 3D molecular modelling resources