MFI Discovery Sciences
Scientific expertise for small-molecule discovery
YOUR active discovery programs – from hit identification through lead optimization – supported by OUR computational chemists, medicinal chemists, and software engineers.
Expertise for the decisions that shape discovery
Every small-molecule discovery program is a series of decisions.
MFI Discovery Sciences delivers medicinal chemistry and computer-aided drug design (CADD) expertise as you evaluate evidence, navigate uncertainty, and prepare to move your programs forward with confidence. With MFI, figure out what to make, what to test, what to prioritize, and why.
Support across the discovery process
HIT IDENTIFICATION
Library design
Virtual screening
Hypothesis-driven selection
HIT-TO-LEAD
SAR interpretation
Design recommendations
LEAD OPTIMIZATION
Potency optimization
ADMET optimization
Experiment prioritization
Experience matters
Since 2019, MFI has been supporting real discovery programs, not developing technology in isolation. Along the way, we've refined our scientific methods, software tools, and ways of working with clients, creating a model designed to support effective collaboration and better discovery decisions.
Discovery Capabilities
Structure-Based Drug Design
Evaluate molecular interactions, test design hypotheses, and prioritize compounds
Molecular Dynamics
Explore molecular behaviour through simulation and interpret the results in context
Machine Learning
Develop and apply predictive models to evaluate evidence and support discovery decisions
Cheminformatics
Explore chemical space and identify opportunities for design and prioritization
Quantum Mechanics
Investigate molecular properties using advanced computational methods
MFI+: Connecting discovery expertise
Discovery success depends on effective cycles of design, make, test, and analyze. Through MFI+, we connect you with trusted partners who provide complementary capabilities beyond MFI’s core expertise, creating a more integrated discovery workflow.
Who we work with
Start-ups
Discovery expertise without building an internal CADD team
Biotechnology Companies and CROs
Additional capacity for complex scientific challenges
Established
Pharma
Specialized expertise for active discovery programs
Accelerators, Incubators, and Investors
Independent scientific insight and discovery support
We’re not your traditional CRO
Your discoveries belong to you
Our agreements ensure clients maintain ownership and control of their discoveries.
Advancing your priorities, not ours
We have no internal molecular asset portfolio. Our only focus is advancing client programs.
Flexible ways to engage
Project-based support, ongoing collaboration, or expertise embedded within your team.
See Discovery Sciences in action
Explore real-world examples of how MFI's medicinal chemistry and CADD expertise has advanced discovery programs.
Need Expertise and Software?
Access MFI's medicinal chemistry and CADD expertise through our scientists, our software, or both.
Let's discuss your next discovery decision
Bring experienced scientific partners into your discovery program for added capacity, expertise, and support.