CrystalsFirst
CrystalsFirst is a German CRO that delivers AI-augmented structural biology and small-molecule drug discovery services to pharmaceutical and biotechnology companies. Its MAGNET platform combines patented SmartSoak® crystallographic screening with proprietary FragAI generative AI for fragment-based hit identification and lead optimization.
- Company typePrivate
- Founded2018
- HeadquartersMarburg, Germany
- Headcount11–50
- GTM typeB2B
- OfferingServices
What CrystalsFirst does
CrystalsFirst GmbH is a Marburg, Germany-based contract research organization (CRO) founded in 2018 as a spin-out from Prof. Gerhard Klebe's structural biology group at Philipps University Marburg. The company provides structural biology and small-molecule drug discovery services to pharmaceutical and biotechnology clients, with a track record of structurally enabling 60+ drug targets and depositing 340+ structures in the Protein Data Bank. Its service offering spans protein production, de novo crystallization, co-crystallization, structural biology, computer-aided drug design (CADD), AI-driven drug design (AIDD), and hit identification.
The company's central technology is the MAGNET Discovery Engine, which integrates patented SmartSoak® high-throughput crystallographic fragment screening (10X faster soaking setup, 50%+ higher success rates vs. conventional methods) with FragAI, a proprietary 3D-aware generative AI platform trained on internal protein-ligand complex data and operating in a closed make-test-learn loop with experimental validation. CrystalsFirst is also the exclusive worldwide provider of NexMR's SmartSpin® photo-CIDNP NMR screening, capable of screening up to ~700-1,500 samples per day. The company positions itself on a "crystal structure first" paradigm — using crystallography as the primary fragment screening method rather than a downstream validation step — to access novel scaffolds, allosteric and cryptic pockets, and weak binders that conventional biophysical cascades miss.
Commercially, CrystalsFirst sells project-based, quote-driven service contracts to enterprise and mid-market pharma and biotech customers, acquired through enterprise field sales, conference presence (BIO, DDC, FBLD), webinars, and direct outreach. Named customers include Merck KGaA, AiCuris, KSQ Therapeutics, Flindr Therapeutics, and Think Bioscience. The company has a 40+ collaboration track record and operates from Marburg (headquarters) and Hamburg (R&D and operations at the DESY synchrotron, expanded in Q2 2025). Revenue is generated on a per-project, multi-year basis spanning target enablement, hit-to-lead, and lead optimization campaigns, with no public pricing disclosed.
CrystalsFirst firmographics
Firmographics- Name
- CrystalsFirst
- Legal name
- CrystalsFirst GmbH
- Website
- https://crystalsfirst.com
- Company type
- Private
- Founded year
- 2018
- Operating status
- Operating
- Headcount range
- 11–50 employees
- Short description
- CrystalsFirst is a German CRO that delivers AI-augmented structural biology and small-molecule drug discovery services to pharmaceutical and biotechnology companies. Its MAGNET platform combines patented SmartSoak® crystallographic screening with proprietary FragAI generative AI for fragment-based hit identification and lead optimization.
- Ownership category
- akta.pro rank
CrystalsFirst industry classification
Industry- Product category
- Drug Discovery CRO Services
- NAICS
- Scientific Research and Development Services (5417), Research and Development in Biotechnology (except Nanobiotechnology) (541714)
- SIC
- Services-Commercial Physical & Biological Research (8731)
- akta.pro primary industry
- Central Laboratory & Clinical Trial Testing CROs (HLAGAAAE)
- akta.pro secondary industry
- Clinical CROs (Phase I–IV) (HLAGAAAA)
Keywords
Where CrystalsFirst is headquartered
LocationHeadquarters
- HQ city
- Marburg
- HQ country
- Germany
- HQ region
- Europe
Offices2 records
Markets served
CrystalsFirst business model
Business model- GTM type
- B2B
- Offering type
- Services
- Cost components
- Personnel, Technology or R&D, Operations, Infrastructure, Marketing or Sales
Revenue model
- Drug Discovery Services (CRO): CrystalsFirst operates as a Contract Research Organization (CRO) providing fee-for-service drug discovery and structural biology services to pharmaceutical and biotechnology companies. Services include crystallographic fragment screening (SmartSoak®), co-crystallization, de novo crystallization, SmartSpin® NMR screening, CADD, and AIDD. Revenue is generated on a project-by-project basis, with pricing quoted based on scope, complexity, and deliverables. Projects range from target enablement to hit-to-lead and lead optimization campaigns.
Pricing tiers
| Model | Billing | Price |
|---|---|---|
| Other | Multi-year contract | Project-based service contracts |
Go-to-market motion1 record
Distribution channels1 record
Marketing channels8 records
CrystalsFirst product offering
Product offeringCore offering
CrystalsFirst is a Contract Research Organization (CRO) that provides fee-for-service small-molecule drug discovery support to pharmaceutical and biotechnology companies. Its core offering is the MAGNET Discovery Engine, which integrates patented SmartSoak® high-throughput crystallographic fragment screening with proprietary FragAI 3D-aware generative AI, supported by co-crystallization, de novo crystallization, SmartSpin® ultrafast NMR screening, CADD, AIDD, protein production, and structural biology services.
Product overview
CrystalsFirst offers a unified platform approach centered on the MAGNET Discovery Engine, which integrates patented SmartSoak® crystallographic technology with proprietary FragAI generative AI for structure-first drug discovery. The platform encompasses modular services including SmartSoak® Screening and SmartSpin® Screening for hit identification, CADD and AIDD for computational design, and supporting services for Protein Production, Structural Biology, De Novo Crystallization, and Co-Crystallization. This integrated workflow enables seamless progression from target enablement through hit identification to lead optimization, with FastForward pipeline providing automated data processing throughout.
Differentiator
Problem solved
Functional benefit
Products and services
- MAGNET Discovery Engine Core integrated platform combining patented high-throughput structural biology (SmartSoak®) with AI-powered molecular design (FragAI) for small-molecule drug discovery. Unites vertically scaling proprietary labware with horizontally scaling AI-driven design tools to systematically uncover, validate, and optimize ligands across target-to-hit, hit-to-lead, and lead optimization. Sold as integrated drug discovery programs to pharmaceutical and biotechnology clients.
- SmartSoak® Technology Patented first-of-its-kind soaking technology for protein crystals that accelerates the setup of soaking systems for X-ray crystallography. Delivers experimental soaking conditions up to 10X faster than industry standards with at least 50% higher success rates compared to conventional soaking. Offered as a core technology capability within CrystalsFirst's services.
- SmartSoak® Screening Crystallographic fragment screening service using the SmartSoak® platform. Delivers unambiguous 3D binding events directly in protein structures, enabling discovery of novel scaffolds, allosteric binders, and conformational changes. Turnaround is as fast as two weeks from compound delivery to solved structure. For pharmaceutical and biotechnology drug discovery teams.
- SmartSpin® Screening Ultra-fast NMR screening service exclusively offered by CrystalsFirst worldwide through NexMR partnership. Uses photo-hyperpolarization (photo-CIDNP) to detect fragment binding in seconds to minutes instead of hours, screening up to 700-1,500 samples per day. For pharmaceutical and biotechnology fragment-based drug discovery programs.
- FragAI Generative AI Platform Proprietary 3D-aware generative AI platform for fragment evolution, hit-to-lead, and lead optimization. Trained on experimental protein-ligand complexes produced in-house using reinforcement learning with multi-objective reward functions. Each campaign uses a unique generative model, providing full IP ownership to the client. Operates in closed make-test-learn loop with SmartSoak® experimental validation. For pharmaceutical and biotechnology drug discovery programs.
- Computer-Aided Drug Design (CADD) Structure-guided CADD services including molecular docking, scoring functions (DSX), binding free energy calculations, and GPU/CPU-powered large-scale virtual screening. Workflows are integrated with structural biology data. Grounded in expertise from Prof. Gerhard Klebe's group. For pharmaceutical and biotechnology drug discovery teams.
- AI-Driven Drug Design (AIDD) Generative AI-powered molecular design service using the FragAI platform. Operates in closed loop with experimental validation for hit discovery and fragment-to-lead optimization. For pharmaceutical and biotechnology drug discovery programs.
- Protein Production Recombinant protein production services for crystallography-grade protein material. Includes expression optimization, purification, and quality control for drug discovery applications. For pharmaceutical and biotechnology structural biology and drug discovery programs.
- Structural Biology High-resolution structural biology services including X-ray crystallography and integration with Cryo-EM. Provides atomic-level data for structure-based drug discovery. For pharmaceutical and biotechnology clients.
- De Novo Crystallization First-time crystallization services for proteins with no prior structural data. Uses broad screening kits, automation, robotic platforms, and systematic exploration of conditions including additive screens and seeding strategies. For drug discovery teams requiring novel protein structures.
- Co-Crystallization High-throughput co-crystallization services embedding ligands or other proteins directly during crystal growth or earlier in protein purification. Supports non-covalent, covalent inhibitors, PROTACs, and protein-protein complexes. For pharmaceutical and biotechnology drug discovery programs.
- Hit Identification Integrated hit identification services combining SmartSoak® crystallographic screening, SmartSpin® NMR screening, CADD, and AIDD for comprehensive fragment and lead discovery. For pharmaceutical and biotechnology drug discovery programs.
Quantifiable outcome
- Over 60 drug targets structurally enabled for drug discovery across diverse protein families and modalities
- +6 more outcomes
Companies that use CrystalsFirst
Customer profileNamed customers5 records
Segments2 records
Ideal customer profiles3 records
CrystalsFirst technology and API
TechnologyTechnology focussed Yes
API detail
- Has API
- No
- API docs
- API detail
Core technology
AI maturity
App detail
AI capability7 records
Feature7 records
CrystalsFirst partnerships and signals
Strategic signalPartnerships
One partnership is on record.
- NexMR AGcoreCrystalsFirst entered an exclusive worldwide partnership with NexMR AG to exclusively offer NexMR's SmartSpin™ ultrafast NMR screening technology for fragment-based drug discovery. The partnership combines NexMR's photo-inducible hyperpolarization NMR technology (SmartSpin™) with CrystalsFirst's MAGNET platform and SmartSoak® crystallography. SmartSpin™ uses laser systems to boost NMR signals, reducing screening time from over 200 hours to a few hours while decreasing sample amounts by 30–50X. This exclusive arrangement makes CrystalsFirst the sole provider of NexMR's photo-inducible NMR services worldwide. The partnership builds on a previous collaboration announced in July 2023 and was expanded to exclusive status in September 2025.
Scale indicators8 records
Recent moves8 records
Expansion highlights6 records
CrystalsFirst competitors and assessment
Company assessmentDirect peers
- Evotec: Evotec is a global discovery CRO with deep structural biology and FBDD capabilities operating integrated drug discovery platforms. Its target-to-lead and SBDD service portfolio directly competes with CrystalsFirst's MAGNET-enabled offerings for the same biotech and pharma buyers.
- Schrödinger: Schrödinger combines physics-based computational chemistry software with drug discovery services using live-design workflows. Its CADD/AI-driven SBDD offering closely parallels CrystalsFirst's CADD, AIDD and FragAI services for the same enterprise pharma buyers.
- Vernalis (R&D Services): Vernalis operates an established FBDD and structure-based drug design CRO with proprietary fragment libraries and crystallography expertise. It targets the same biotech and pharma customers for crystallographic fragment screening as CrystalsFirst's SmartSoak® service.
- XChem: XChem is a fragment-screening specialist CRO (Oxford Protein Production Facility spin-out) offering DEL and crystallographic fragment screening. Its service directly competes with CrystalsFirst's SmartSoak®/SmartSpin® hit-identification offerings.
Broad incumbents
- Charles River Laboratories: Charles River is a large, established CRO offering discovery and safety assessment services including structural biology. Its discovery arm is part of a much broader portfolio and represents an entrenched incumbent competing for the same crystallography and FBDD program budgets.
Emerging players
- Isomorphic Labs: Isomorphic Labs (DeepMind spin-out) applies AlphaFold-derived AI to drug discovery with internal pharma partnerships. Although it is not a CRO, it competes for the same AI-driven SBDD/TPD outsourcing budgets from large pharma that would otherwise flow to CrystalsFirst-style CROs.
- Recursion Pharmaceuticals: Recursion operates an AI-driven, high-throughput phenotypic and target-based drug discovery platform. Its model increasingly overlaps with CrystalsFirst's AI + structural biology thesis and competes for outsourced pharma discovery dollars.
- PostEra: PostEra is an AI-first preclinical drug discovery company combining generative chemistry with medicinal chemistry campaigns. It serves similar early-stage discovery clients and competes for AI + SBDD outsourcing budgets.
- Insitro: Insitro combines ML with disease modeling and target discovery. While its wet-lab focus is more cell biology-centric, it competes for the same 'AI-driven discovery' strategic budgets at pharma partners that may otherwise fund CrystalsFirst's platform engagements.
Others
- BioSolveIT: BioSolveIT develops scientific software for structure-based drug design (SeeSAR, infiniSee) used by SBDD researchers. It is both a collaborator (co-hosted webinars with CrystalsFirst) and a partial alternative for clients evaluating docking/virtual screening tools.
Market position
Strengths4 records
Weaknesses5 records
Competitive moat5 records
Key risks5 records
Key highlights7 records
Customer concentration
CrystalsFirst social profiles
Digital presenceCrystalsFirst financial estimates
Financial estimateRevenue estimate
Valuation estimate
CrystalsFirst leadership team
Management profileNumber of profiles
Profiles8 records
CrystalsFirst funding detail
Funding detailFunding overview
Funding rounds4 records
Investors4 records
Funding detail is available on the Subscription and Enterprise plan.Contact sales →
CrystalsFirst M&A and investment
M&A and investmentM&A
Investments
M&A and investment is available on the Subscription and Enterprise plan.Contact sales →
Frequently asked questions about CrystalsFirst
What does CrystalsFirst do?
CrystalsFirst is a Contract Research Organization (CRO) that provides fee-for-service small-molecule drug discovery support to pharmaceutical and biotechnology companies. Its core offering is the MAGNET Discovery Engine, which integrates patented SmartSoak® high-throughput crystallographic fragment screening with proprietary FragAI 3D-aware generative AI, supported by co-crystallization, de novo crystallization, SmartSpin® ultrafast NMR screening, CADD, AIDD, protein production, and structural biology services.
Is CrystalsFirst a public or private company?
CrystalsFirst is a private company. It is classified as founder individual operated bootstrapped and is currently operating.
When was CrystalsFirst founded?
CrystalsFirst was founded in 2018. It employs 11 to 50 people.
Where is CrystalsFirst based?
CrystalsFirst is headquartered in Marburg, Germany, in the Europe region.
How does CrystalsFirst make money?
One revenue line is on record: drug Discovery Services (CRO).
Who are CrystalsFirst's main competitors?
Direct peers on record are Evotec, Schrödinger, Vernalis (R&D Services) and XChem. Charles River Laboratories is listed as a broad incumbent. Emerging players are Isomorphic Labs, Recursion Pharmaceuticals, PostEra and Insitro. BioSolveIT is listed as an others.
Does CrystalsFirst have an API?
No public API is recorded for CrystalsFirst.
What industry is CrystalsFirst in?
CrystalsFirst's product category is Drug Discovery CRO Services. Its primary akta.pro industry code is HLAGAAAE, Central Laboratory & Clinical Trial Testing CROs, with a secondary code of HLAGAAAA, Clinical CROs (Phase I–IV). Its NAICS code is 5417 and its SIC code is 8731.