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.
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Expand your capacity and capabilities
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Maximize your CADD research efficiency
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Services
Tailored services for your research objectives, including innovative software, CADD support, and access to experts.
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Products
Software that works like a partner, delivering the confidence you need in hit discovery, hit-to lead, and lead optimization.
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Ecosystem
A collaborative network with other service providers to deliver expanded capabilities that streamline and accelerate projects.
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About Us
The go-to partner in small molecule drug design, with a team invested in your success.
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Case Studies
Projects in life sciences ecosystems around the world, helping teams develop deeper insight into their drug-discovery programs.
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Let’s talk about how we can support your research!
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What's New
MFI Team Co-Authors Peer-Reviewed Study Introducing pKaLearn
New in Communications Chemistry (Nature, 2026) — Our team co-authored a peer-reviewed study that validates what we've always believed at Molecular Forecaster: when you build ML tools with real chemistry knowledge, you get results that actually...
MFI Advances Compound to Round 2 in CACHE Challenge #6
MFI is advancing a compound to Round 2 in CACHE Challenge #6, which is focused on identifying novel inhibitors for SETDB1, an epigenetic target with a particularly challenging binding site.
Molecular Forecaster and TransBIOtech Partner to Accelerate the Discovery of New Small Molecule Therapeutics
Molecular Forecaster and TransBIOtech Partner to Accelerate the Discovery of New Small Molecule Therapeutics BOSTON, USA - MONTREAL AND LÉVIS, CANADA, JUNE 18, 2025 –Molecular Forecaster Inc. (MFI) and TransBIOTech are excited to announce a...
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