What BioSimulytics does

BioSimulytics is a Dublin-based computational drug-development company founded in 2019 as a spinout from University College Dublin. It builds software for pharmaceutical and biotechnology teams that need to understand the solid-form (polymorph) landscape of small-molecule drug candidates before formulation, regulatory filing, or scale-up decisions. The company's central offering is the CHEMINA™ platform, a physics-based crystal structure prediction engine that takes a 2D chemical diagram of an active pharmaceutical ingredient (API) as input and generates and ranks all accessible solid forms using computational chemistry and quantum-physics methods. This approach is positioned as complementary to — and earlier than — traditional experimental polymorph screening, which the company characterises as resource-intensive, triggered too late in development, and unable to predict forms that may appear under manufacturing conditions.

The product surface consists of two tiers: a Fast CSP service delivering a focused polymorph landscape in days with minimal input requirements, designed as a low-commitment entry point, and the full CHEMINA platform analysis for comprehensive solid-form mapping, formulation trade-off evaluation, and IP-risk coverage. Go-to-market is enterprise field sales targeting pharma and biotech companies, contract research organisations (CROs), and contract development and manufacturing organisations (CDMOs) globally, with revenue mechanics described as subscription-style multi-year engagements. Pricing is not publicly disclosed.

The company is venture-backed, with €595,000 in seed capital raised in September 2021 and up to €4.5 million secured through the Horizon Europe EIC Accelerator Programme in 2023 as part of a four-company, €18 million package. It also participates in Ireland's QUBIC consortium (€13.7 million DTIF-funded) led by quantum-computing company Equal1, aligning the physics-based platform with emerging quantum hardware. The team of 11 named individuals spans CEO, CTO, CSO, Head of R&D, computational chemists and scientists, software engineering, finance, and business development. BioSimulytics is independently supported by Enterprise Ireland, the European Innovation Council, and EIT Digital, and was featured among Ireland's Top 100 start-ups to watch in 2026.

Name

BioSimulytics

Legal name

Biosimulytics Ltd.

Website

https://biosimulytics.ai

Company type

Private

Founded year

2019

Operating status

Operating

Headcount range

1–10 employees

Short description

BioSimulytics builds the CHEMINA™ physics-based crystal structure prediction platform, helping pharmaceutical, biotech, CRO, and CDMO teams map polymorph risk early in drug development. Founded in 2019 as a University College Dublin spinout, the Dublin-based company sells enterprise computational services globally.

Ownership category

akta.pro rank

Product category

Computational Drug Discovery Software

NAICS

Research and Development in Biotechnology (except Nanobiotechnology) (541714)

SIC

Services-Commercial Physical & Biological Research (8731)

akta.pro primary industry

Cheminformatics & Molecular Modeling / CADD (HLAGAJAE)

Keywords

• Computational drug discovery
• Polymorph prediction software
• Crystal structure prediction
• Solid-form risk assessment
• Pharmaceutical formulation analytics

Headquarters

HQ city

Dublin

HQ country

Ireland

HQ region

Europe

Offices1 record

Markets served

GTM type

B2B

Offering type

Software

Cost components

Personnel, Technology or R&D, Infrastructure, Marketing or Sales, Operations

Revenue model

1. Fast CSP Service: Low-commitment, rapid preclinical solid-form risk assessment service providing early insight for development teams. Delivers results in days with minimal input requirements (just molecular structure needed).
2. Full CHEMINA Platform Analysis: Comprehensive computational crystal structure prediction services for pharmaceutical development teams requiring complete solid-form landscape mapping, formulation decisions, and IP strategy support.

Pricing tiers

Go-to-market motion1 record

Distribution channels1 record

Marketing channels2 records

Core offering

BioSimulytics develops and sells the CHEMINA™ computational crystal structure prediction platform, which maps the full solid-form (polymorph) landscape of a drug molecule from a 2D chemical diagram using physics-based and quantum chemistry methods. The company delivers these capabilities both as a comprehensive platform analysis and via a low-commitment Fast CSP rapid solid-form risk assessment service for early-stage pharmaceutical development teams.

Product overview

BioSimulytics offers a unified platform architecture centered on the CHEMINA™ platform, which provides physics-based computational crystal structure prediction for polymorph risk assessment in drug development. The Fast CSP product serves as a rapid entry-level offering for early preclinical solid-form risk assessment. Both products operate on the same core technology to predict the full solid-form landscape of pharmaceutical molecules, enabling better decisions at every development stage.

Differentiator

Problem solved

Functional benefit

Brands

• CHEMINA™: The CHEMINA™ platform uses physics-based crystal structure prediction to generate and rank all accessible solid forms of an API, starting from a 2D chemical diagram. It helps pharmaceutical teams predict polymorph risks early in drug development.

Products and services

• CHEMINA™ Platform CHEMINA™ is a physics-based computational crystal structure prediction platform that generates and ranks all accessible solid forms of an active pharmaceutical ingredient (API) starting from a 2D chemical diagram. It maps the complete polymorph landscape to support formulation decisions, IP strategy, and CMC-grade analysis for pharmaceutical companies, biotech firms, CROs, and CDMOs.
• Fast CSP Fast CSP is a rapid preclinical solid-form risk assessment service that uses the CHEMINA platform to generate a focused polymorph landscape from a molecular structure and deliver actionable results in days. It is targeted at pharmaceutical and biotech development teams needing early solid-form insight without large upfront commitment, requiring only a molecular structure as input.

Quantifiable outcome

• 40% of new drug candidates have multiple relevant solid forms, making polymorph prediction essential for pharmaceutical development

Named customers4 records

Segments4 records

Ideal customer profiles3 records

Technology focussed Yes

API detail

Has API

No

API docs

API detail

Core technology

AI maturity

App detail

AI capability2 records

Feature2 records

Partnerships

Three partnerships are on record, tiered minor and core.

• Equal1minorStrategic or Co-development Partner · 1 January 2025Quantum computing spin-out company from UCD leading the QUBIC project (€13.7M DTIF funding). Biosimulytics is one of nine industry and research partners collaborating on quantum algorithms, hardware, and software for applications in energy, climate modeling, materials, and pharmaceuticals.
• QUBIC Project ConsortiumminorStrategic or Co-development Partner · 1 January 2025Multi-partner research initiative funded by Ireland's Disruptive Technologies Innovation Fund. Biosimulytics participates alongside Equal1, Nexalus Ltd, Algorithmiq Computing Ltd, Dell Technologies, and UCD research centres for quantum computing applications in pharmaceuticals.
• NovaUCDcoreStrategic or Co-development PartnerNovaUCD is the technology transfer and innovation hub at University College Dublin. Biosimulytics is an established NovaUCD spinout company, maintaining its headquarters at NovaUCD's Belfield Innovation Park location.

Scale indicators4 records

Recent moves7 records

Expansion highlights6 records

Direct peers

• Schrödinger: Public computational chemistry platform company offering physics-based software including crystal structure and polymorph prediction for pharmaceutical R&D. Directly comparable as it serves the same pharma/biotech buyers with overlapping solid-form prediction capabilities and a much broader platform.
• XtalPi: AI- and quantum-computing-driven drug R&D company with a strong focus on crystal form and solid-state prediction for pharmaceutical partners. Highly comparable to BioSimulytics given shared AI + quantum approach to polymorph screening and overlapping target customer base.
• Molecular Discovery: Niche computational chemistry software provider known for polymorph prediction tools (e.g., GRACE/Polymorph Predictor). Closely comparable product scope to CHEMINA™ in solid-form and crystal structure prediction for pharma and CRO customers.
• Cambridge Crystallographic Data Centre (CCDC): Not-for-profit organization maintaining the world's crystallographic data repository and offering software (including CSD, Mercury) used for crystal structure and polymorph analysis. Comparable as both a data and software reference point for CSP workflows.
• OpenEye Scientific: Computational chemistry and molecular modeling software company serving pharma R&D with physics-based methods. Comparable in target customer (medicinal/formulation chemists) and methodology, though with broader scope than CSP.
• Cresset: Computational chemistry software and services provider using ligand- and field-based approaches for pharma discovery. Comparable as a small-to-mid sized specialist serving pharma/CROs with predictive chemistry tools and services.

Broad incumbents

• Dassault Systèmes BIOVIA: Large, established scientific software suite covering materials science, molecular modeling, and formulation including crystallography. Overlaps with BioSimulytics in solid-form prediction but as part of a much broader enterprise platform.
• Dotmatics: Scientific R&D informatics platform covering lab data management, ELN, and workflow tools used by pharma and biotech. Comparable as adjacent enterprise software serving the same drug development customers, though at the data/informatics layer rather than CSP.

Emerging players

• Simulations Plus: Provider of modeling and simulation software for pharmaceutical R&D, including physiologically-based and ADMET modeling. Adjacent peer with overlapping pharma buyer base and predictive modeling philosophy, though with different scientific focus.

Others

• Quantum computing peers in pharma (e.g., Equal1): Quantum computing hardware and systems company partnering with BioSimulytics inside the QUBIC consortium. Included as a peer-type ecosystem participant to reflect the technology infrastructure that underpins BioSimulytics' quantum-aware approach rather than a direct competitor.

Market position

Strengths5 records

Weaknesses5 records

Competitive moat4 records

Key risks5 records

Key highlights6 records

Customer concentration

Revenue estimate

Valuation estimate

Number of profiles

Profiles5 records

Funding overview

Funding rounds2 records

Investors2 records

Funding detail is available on the Subscription and Enterprise plan.Contact sales →

M&A

Investments

M&A and investment is available on the Subscription and Enterprise plan.Contact sales →

Frequently asked questions about BioSimulytics