Homepage - Molecular Forecaster

Make Smarter Decisions in Drug Design

We’re advancing small molecule drug discovery, with proprietary tools and technology, expertise, and an all-in approach to collaboration that sets you up for success. Tackling challenges, sharing insights, and driving progress together is how we aim to achieve success in every project.

Scale Up

Expand your capacity and capabilities

Work Smarter

Maximize your CADD research efficiency

Move Faster

Accelerate your results

Services

Tailored Services for Your Research Objectives

MFI delivers solutions and support to meet your specific projects needs, including expanded CADD (computer-aided drug design) capacity, research consultation, and novel software applications.

Learn More

Software That Works Like a Partner

MFI’s proprietary tools and technology are designed to deliver the confidence you need in hit discovery, hit-to lead, and lead optimization.

Learn More

Products

A Team Invested in Your Success

MFI has been delivering CADD through a highly collaborative research-as-a-service model. Integrating what we’ve learned into new and evolving software tools, we’re becoming a go-to partner in small molecule drug design.

Learn More

Projects in Life Sciences Ecosystems Around the World

MFI supports teams, projects, and multi-year collaborations globally. Learn how we’re helping others develop deeper insight in their drug-discovery programs.

Learn More

Case Studies

What’s New

Molecular Forecaster and Oxeltis Partner to Accelerate Drug Design

May 12, 2025

Molecular Forecaster and Oxeltis Forge Strategic Collaboration to Enhance Client's Drug Design and Synthesis MONTREAL, CANADA, and MONTPELLIER, FRANCE, May 12, 2025 – Molecular Forecaster Inc. (MFI) and Oxeltis S.A. (Oxeltis) are excited to...

A growth milestone; letter from the CEO

May 24, 2024

Dear Team, Today, we’re hitting an exciting milestone in our journey—welcoming our tenth team member! This moment marks not just growth in numbers but a significant step in our evolution as a company. Reflecting on our journey, I’m so proud of how...

2024 Q1 Patch Update

May 13, 2024

IMPACTS: Addition of four new CYP isoforms for SoM predictions (2A6, 2B6, 2C8, and 2E1). Use of SASA correction factor to improve activation energy assignment. SELECT: Use of Tversky index in addition to Tanimoto coefficient for seach similarity....

Driving innovation in partnership

adMare complements our own internal R&D expertise by partnering with those in the ecosystem with unique specialized capacity, like the innovative computational chemistry abilities of MFI…. We’re excited to be working with this emerging company that continues to make their mark in this space.

– Dr. Claudio Sturino, Senior Director of Chemistry (former), adMare Bioinnovations

Excelling partnerships

Combining MFI’s software, service, and expertise made them an excellent partner for our DoD project. We are excited by the results thus far (nanomolar compounds) and look forward to continuing our relationship.

– Dr. James Talton, Alchem Laboratories

Building new tailored fragment libraries

As a service provider ourselves, we understand the need to collaborate with clients and lean on each other’s expertise. We had MFI compile new fragment libraries to complement our in-house knowledge of fragment-based discovery and aim to work together again in the future.

– René Coulombe, IniXium

Unlocking new hypotheses with FITTED

FITTED from MFI has been an excellent tool for my lab to generate new hypotheses around compound binding modes. Although we are not expert computational chemists, we have been able to design new molecules based on useful binding poses.

– Dr. Chris Dockendorff, Marquette University & Function Therapeutics

More Testimonials

Contact Us