The team
A small team with deep structural biology and computational chemistry expertise — built to do structure-guided hit discovery at the quality level of large pharma computational departments, accessible to early-stage biotech partners.
Founders & scientific staff
Founder
Former computational chemist at two Boston-area biotechs, where she led structure-based hit identification campaigns for kinase and epigenetic targets. PhD in structural biology from MIT. Founded Moleculepath Bio in 2024 to make SBDD-quality hit discovery accessible to early-stage teams without in-house computational chemistry infrastructure.
Head of Computational Chemistry
Previously a senior computational scientist at a fragment-based drug discovery CRO in Cambridge; expert in FEP+ workflows, docking protocol development, and fragment elaboration strategy. MS in medicinal chemistry from Purdue. Leads the platform's docking protocol library and benchmark validation.
Structural Biology Lead
Eight years in protein X-ray crystallography at a Harvard Medical School-affiliated biotech accelerator. Specializes in kinase and GPCR structure determination for hit identification campaigns. Provides the crystallographic interpretation layer for Moleculepath's binding site analyses and structure quality assessment.
Software Lead
Full-stack engineer with a background in scientific computing and cheminformatics pipelines. Previously built data infrastructure for a computational genomics startup. Leads the Moleculepath hit triage engine and partner data delivery platform. Ensures structural data and screening results are handled with the security of proprietary program information.
Scientific advisory board
Moleculepath's scientific advisory board provides methodological guidance and domain expertise across structural biology, medicinal chemistry, and drug discovery strategy.
Dr. Claire Ashby
Structural Biology Advisor
Former head of structural biology at a major pharma computational sciences department. Twenty years of X-ray crystallography experience across kinase, GPCR, and epigenetic target classes. Advises on structure quality standards and conformational sampling approaches for challenging targets.
Dr. Javier Montoya
Medicinal Chemistry Advisor
Medicinal chemistry director background with two approved drugs in oncology and CNS indications. Expert in fragment-to-lead campaigns and scaffold hopping strategy. Advises on hit triage criteria and the structural rationale for compound prioritization.
Prof. Sarah Kinnaird
Computational Chemistry Advisor
Professor of computational chemistry at a leading research university; lab specializes in FEP methodology and binding free energy prediction. Advises on protocol validation, benchmark design, and the application of advanced sampling methods to early-stage hit identification.
Open positions
Moleculepath Bio is hiring computational chemists and cheminformatics engineers who want to work at the intersection of structural biology and early-stage drug discovery. We are a small team — every hire shapes the scientific direction of the platform.
Whether as a partner or a collaborator, start with a conversation about your target.
Discuss a Target