Acellera
Acellera develops AI and quantum chemistry software for early-stage drug discovery, selling GPU-accelerated molecular dynamics (ACEMD) and an enterprise AI co-scientist platform (PlayMolecule AI) to pharmaceutical and biotechnology companies worldwide.
- Company typePrivate
- Founded2006
- HeadquartersLondon, United Kingdom
- Headcount11–50
- GTM typeB2B
- OfferingSoftware
What Acellera does
Acellera is a UK-incorporated computational drug discovery company founded in 2006 that develops AI and quantum chemistry software for early-stage pharmaceutical R&D. The company sells GPU-accelerated molecular dynamics simulation software (ACEMD), a containerized web-based drug design environment (PlayMolecule), an enterprise AI co-scientist platform (PlayMolecule AI), and a small-molecule drug engineering platform (QuantumBind) to pharmaceutical and biotechnology companies worldwide. Disclosed customers are described only as "dozens of top pharma and biotech companies worldwide," with no named logos.
Acellera's core technology stack combines ACEMD — a proprietary GPU-accelerated molecular dynamics engine built on OpenMM, with 700+ academic citations of its original 2009 paper — with proprietary neural network potentials (AceFF-2.0, ANI) and an AI agent platform that orchestrates containerized computational chemistry tools. The PlayMolecule AI layer supports a multimodal "Speak to a Protein" interface (published on arXiv) that couples natural language, 3D visualization, and real-time Python code execution, with the November 2025 release extending it to execute end-to-end computational workflows including docking, MD, and affinity prediction. Supporting tools include HTMD, MoleculeKit, Kdeep, DeepSite, ProteinPrepare, AceDock, AcePrep, PlexView, and Boltz-2, distributed as Docker containers and SLURM-compatible Apptainer images for HPC environments. The platform demonstrates benchmark performance of up to 1810 ns/day on a single NVIDIA RTX 4090 for the DHFR benchmark with AMBER ff99SB.
Acellera operates a freemium-to-enterprise hybrid business model: ACEMD and the PlayMolecule Python client are free for academic and non-commercial use, while commercial customers purchase annual subscription licenses in node-locked, floating server, or Acellera-hosted cloud deployment models, with no public pricing disclosed. The company has two legal entities (Acellera Therapeutics Inc. in Fremont, CA, USA and Acellera Labs SL in Barcelona, Spain), reports 11–50 employees, holds ISO 27001 certification, and is GDPR-compliant. Disclosed external funding is minimal — a single ~$55K EISMEA grant in 2015 — suggesting the company has been funded primarily through retained earnings or undisclosed private capital rather than venture-scale equity.
Acellera firmographics
Firmographics- Name
- Acellera
- Legal name
- Acellera Therapeutics Inc. and Acellera Labs SL
- Website
- https://acellera.com
- Company type
- Private
- Founded year
- 2006
- Operating status
- Operating
- Headcount range
- 11–50 employees
- Short description
- Acellera develops AI and quantum chemistry software for early-stage drug discovery, selling GPU-accelerated molecular dynamics (ACEMD) and an enterprise AI co-scientist platform (PlayMolecule AI) to pharmaceutical and biotechnology companies worldwide.
- Ownership category
- akta.pro rank
Acellera industry classification
Industry- Product category
- Computational Drug Discovery Software
- NAICS
- Research and Development in Biotechnology (except Nanobiotechnology) (541714), Software Publishers (5132)
- SIC
- Services-Commercial Physical & Biological Research (8731)
- akta.pro primary industry
- AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO)
- akta.pro secondary industry
- Target Identification & Validation Platforms (omics-driven, chemoproteomics, genetic validation) (HLAAAIAI)
Keywords
Where Acellera is headquartered
LocationHeadquarters
- HQ city
- London
- HQ country
- United Kingdom
- HQ region
- Europe
Offices3 records
Markets served
Acellera business model
Business model- GTM type
- B2B
- Offering type
- Software
- Cost components
- Personnel, Technology or R&D, Marketing or Sales, Infrastructure, Operations
Revenue model
- Commercial Software Licensing (ACEMD & PlayMolecule apps): Commercial licenses for ACEMD (GPU molecular dynamics engine) and PlayMolecule commercial apps (ProteinPrepare, DeepSite, Parameterize, etc.) are sold to pharmaceutical and biotech companies. Licensing options include node-locked (MAC address bound), floating (license server), and cloud (Acellera-hosted) deployment models.
- ACEMD Non-Commercial Free Use: ACEMD is free for academic and non-profit research use under the Acellera Software Not-for-Profit License Agreement. No license file required for non-commercial use.
- Enterprise AI Platform (PlayMolecule AI): PlayMolecule AI has a free public tier (open.playmolecule.org) for basic access, with advanced enterprise features including physics-based RBFE calculations, advanced MD protocols, and tighter integration available via commercial licensing. Enterprises can schedule strategic consultations and platform demos.
Pricing tiers
| Model | Billing | Price |
|---|---|---|
| Freemium | Others | Free non-commercial use for academic/research institutions |
| Freemium | Others | Free PlayMolecule public tier |
| Subscription | Annual | Commercial node-locked license |
| Subscription | Annual | Commercial floating license |
| Subscription | Annual | Cloud license (Acellera-hosted) |
Go-to-market motion2 records
Distribution channels4 records
Marketing channels7 records
Acellera product offering
Product offeringCore offering
Acellera develops and licenses computational drug discovery software for pharmaceutical and biotechnology companies, anchored by ACEMD (GPU-accelerated molecular dynamics), PlayMolecule (web-based AI-assisted drug design environment with the PlayMolecule AI conversational co-scientist), and QuantumBind (small-molecule drug engineering platform combining quantum chemistry with AI/ML). Customers access the technology via commercial node-locked, floating, or cloud-hosted licenses, with freemium non-commercial tiers supporting academic adoption.
Product overview
Acellera offers an integrated platform of AI and quantum chemistry solutions for early-stage drug discovery, consisting of multiple interconnected products: PlayMolecule serves as the web-based drug design environment for AI agents, featuring the PlayMolecule AI enterprise co-scientist with conversational and computational workflow capabilities; ACEMD provides GPU-accelerated molecular dynamics simulation for classical and neural-network potentials; QuantumBind delivers the drug engineering platform for small-molecule discovery combining quantum chemistry with AI/ML; and supporting tools include HTMD for system preparation, MoleculeKit for molecular data handling, AceFF-2.0 neural network potential, and specialized apps (Kdeep, DeepSite, ProteinPrepare, AceDock, AcePrep, PlexView, Boltz-2) accessible through PlayMolecule. The platform enables workflows from target identification through lead optimization.
Differentiator
Problem solved
Functional benefit
Brands
- PlayMolecule: Drug Design Environment for AI agents
- ACEMD
- QuantumBind
- AceFF
- PlayMolecule AI
Products and services
- ACEMD GPU-accelerated molecular dynamics engine for fast, production-grade simulations of biomolecular systems. Built on OpenMM, supports classical force fields (CHARMM, AMBER, OpenMM XML) and neural network potentials (NNP/MM and pure NNP). Free for academic and non-profit use; commercial node-locked, floating, and cloud licenses for enterprise.
- PlayMolecule Web-based Drug Design Environment for AI agents running containerized drug-discovery apps (ProteinPrepare, DeepSite, Parameterize, AcePrep, AceDock, Kdeep, PlexView, SystemBuilder, MembraneBuilder, KdeepTrainer, Boltz-2). Free Python client via pip; commercial apps require Acellera license.
- PlayMolecule AI Enterprise AI co-scientist platform that securely connects proprietary datasets and internal libraries to AI for drug discovery. Combines natural-language interaction (Speak to a Protein), 3D visualization, and computational workflow execution including system preparation, docking, MD, affinity prediction, and cheminformatics. Free public tier at open.playmolecule.org; advanced enterprise capabilities via commercial licensing.
- QuantumBind Drug engineering platform for small-molecule discovery and potency optimization combining quantum chemistry accuracy with AI/ML speed. Takes drug discovery programs from target identification to a prioritized list of lead candidates within several weeks.
- AceFF-2.0 Neural Network Potential TensorNet v2-based neural network potential trained on quantum-mechanical reference data for small molecules, supporting charges from -2 to +2 and elements H, B, C, N, O, F, Si, P, S, Cl, Br, I. Distributed as open weights on HuggingFace under Apache 2.0 license.
- HTMD High-throughput molecular dynamics Python platform for preparing, running, and analyzing MD simulations and free-energy calculations at scale. Integrates with ACEMD for system preparation and analysis.
- MoleculeKit Python library for reading, writing, preparing, and manipulating molecular structures and trajectories. Serves as the data layer for other Acellera tools including PlayMolecule and HTMD.
Quantifiable outcome
- Time to lead candidates reduced to several weeks — programs can go from target to prioritized list of lead candidates within weeks with Acellera's technology and expertise.
- +2 more outcomes
Companies that use Acellera
Customer profileNamed customers1 record
Segments1 record
Ideal customer profiles2 records
Acellera technology and API
TechnologyTechnology focussed Yes
API detail
- Has API
- Yes
- API docs
- API detail
Core technology
AI maturity
App detail
Integration6 records
AI capability11 records
Feature15 records
Acellera partnerships and signals
Strategic signalScale indicators4 records
Recent moves5 records
Expansion highlights5 records
Acellera competitors and assessment
Company assessmentEmerging players
- Isomorphic Labs: Alphabet-backed AI drug-discovery company building next-generation foundation models and computational platforms for pharma. Emerging competitor in AI-native drug discovery with very large capital base; overlaps with Acellera's ambition to integrate AI and physics-based simulation.
- Atomwise: AI-driven small-molecule discovery company using convolutional neural networks for hit identification. Overlaps with Acellera's target-to-lead workflow, primarily serving pharma partners, though with a different technical approach.
- Insilico Medicine: AI-driven drug-discovery company combining generative chemistry, target identification, and clinical development. Partial overlap with Acellera's platform in small-molecule discovery, though Insilico operates more as a discovery pipeline than software vendor.
Direct peers
- Schrödinger: Direct competitor providing physics-based computational chemistry software (FEP+, LiveDesign) for drug discovery. Overlaps with Acellera's ACEMD and PlayMolecule offerings for pharma R&D customers, though Schrödinger is much larger and broader in scope.
- BioSolveIT: Provides ligand-design and virtual-screening software (e.g., SeeSAR, HYDE) used in pharma discovery. Comparable product offering for drug-discovery software customers, with similar focus on small-molecule design workflows.
- OpenEye Scientific (Cadence Design Systems): Provides molecular modeling, cheminformatics, and drug-discovery software (e.g., OMEGA, FRED, Orion) used by pharma. Comparable enterprise software for computational chemistry workflows serving similar biopharma customers.
- Chemical Computing Group (CCGLab / MOE): Developer of the Molecular Operating Environment (MOE) suite for molecular modeling, docking, and QSAR. Competes with Acellera in pharma-facing computational chemistry software.
- Cresset: Computational chemistry software and services (Flare, Spark) for ligand-based drug design. Similar target market of pharma/biotech discovery teams and similar scientific approach combining physics with cheminformatics.
Broad incumbents
- Certara: Public life-sciences technology company offering modeling and simulation software across drug development. Broader portfolio (PBPK, PK/PD, regulatory) than Acellera, but shares the same customer base of pharma R&D teams and overlap in quantitative drug discovery tooling.
- Dotmatics: Broader scientific R&D software platform for biology, chemistry, and data management across the drug-discovery lifecycle. Less specialized than Acellera in physics-based simulation, but targets the same enterprise customers and is part of the consolidation trend in life-science informatics.
Market position
Strengths4 records
Weaknesses4 records
Competitive moat5 records
Key risks5 records
Key highlights7 records
Customer concentration
Acellera social profiles
Digital presenceAcellera compliance and trust
Trust signalCompliance2 records
Acellera financial estimates
Financial estimateRevenue estimate
Valuation estimate
Acellera leadership team
Management profileNumber of profiles
Acellera funding detail
Funding detailFunding overview
Funding rounds1 record
Investors1 record
Funding detail is available on the Subscription and Enterprise plan.Contact sales →
Acellera 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 Acellera
What does Acellera do?
Acellera develops and licenses computational drug discovery software for pharmaceutical and biotechnology companies, anchored by ACEMD (GPU-accelerated molecular dynamics), PlayMolecule (web-based AI-assisted drug design environment with the PlayMolecule AI conversational co-scientist), and QuantumBind (small-molecule drug engineering platform combining quantum chemistry with AI/ML). Customers access the technology via commercial node-locked, floating, or cloud-hosted licenses, with freemium non-commercial tiers supporting academic adoption.
Is Acellera a public or private company?
Acellera is a private company. It is classified as unknown and is currently operating.
When was Acellera founded?
Acellera was founded in 2006. It employs 11 to 50 people.
Where is Acellera based?
Acellera is headquartered in London, United Kingdom, in the Europe region.
How does Acellera make money?
Three revenue lines are on record. Commercial Software Licensing (ACEMD & PlayMolecule apps) is the primary driver. The others are ACEMD Non-Commercial Free Use and enterprise AI Platform (PlayMolecule AI).
Who are Acellera's main competitors?
Emerging players on record are Isomorphic Labs, Atomwise and Insilico Medicine. Direct peers are Schrödinger, BioSolveIT, OpenEye Scientific (Cadence Design Systems), Chemical Computing Group (CCGLab / MOE) and Cresset. Broad incumbents are Certara and Dotmatics.
Does Acellera have an API?
Yes. PlayMolecule is a Python API for running Acellera's containerized drug-discovery apps. The Python client is freely available, but the apps (ProteinPrepare, DeepSite, Parameterize, and others) are commercial products requiring an Acellera license. ACEMD has a Python API introduced in version 4.0 for executing simulations programmatically. Both products support SLURM job submission for HPC environments. Developer documentation is at software.acellera.com.
What industry is Acellera in?
Acellera's product category is Computational Drug Discovery Software. Its primary akta.pro industry code is HLAGAJAO, AI/ML Platforms for Drug Discovery & Experiment Optimization, with a secondary code of HLAAAIAI, Target Identification & Validation Platforms (omics-driven, chemoproteomics, genetic validation). Its NAICS code is 541714 and its SIC code is 8731.