Pharmacelera

What Pharmacelera does

Pharmacelera is a Barcelona-based deep-technology company, founded in 2015, that develops proprietary Computer-Aided Drug Design (CADD) software combining Quantum-Mechanics (QM) algorithms, Machine Learning, and High-Performance Computing to explore ultra-large chemical spaces for small-molecule drug discovery. Its product portfolio centers on the QaiM platform and includes PharmScreen (field-based virtual screening using 3D QM molecular field descriptors), exaScreen (ultra-large library screening reportedly exploring 70 billion compounds in under 7 hours using less than 6 GB of storage), exaDock (structure-based ultra-large library screening), and PharmQSAR (3D QSAR statistical modeling). The company also operates a drug discovery services business covering target-to-hit, hit-to-lead, and lead optimization.

Pharmacelera monetizes through two streams: annual software licensing for its platforms and project-based drug discovery services. It targets four customer segments — big pharma R&D departments (three are repeat enterprise customers), small biotech companies (the bulk of case studies, including Wren Therapeutics, Macrophage Pharma, Sibylla Biotech, and Sanifit Laboratoris), public research institutions, and contract research organizations. Distribution is direct enterprise field sales, with a recent U.S. beachhead established in Boston, Massachusetts alongside the Barcelona headquarters at the Barcelona Science Park.

The company has completed over 100 projects and has been expanding its addressable chemical space via integrations with Enamine, eMolecules, Chemspace (Freedom Space 5.0, 296 billion compounds), and XtalPi (VAST library), while pursuing strategic collaborations such as with Domainex (transmembrane proteins, GPCRs, ion channels) and UMass Chan Medical School. It closed a €6 million Series A in February 2026 led by Heran Partners, with co-investors Clave Capital, Inveready, and Bio&Tech Smart Capital, and appointed Dr. Cynthia White Tingle as Head of U.S. Operations. Earlier capital includes a €626,360 CDTI/FEDER grant for the EXASCREEN project (2023) and a strategic alliance with venture builder General Inception.

Name

Pharmacelera

Legal name

PHARMACELERA S.L.

Website

https://pharmacelera.com

Company type

Private

Founded year

2015

Operating status

Operating

Headcount range

11–50 employees

Short description

Pharmacelera develops proprietary Computer-Aided Drug Design software combining Quantum-Mechanics and Machine Learning to explore ultra-large chemical spaces, licensing its QaiM, PharmScreen, exaScreen, and PharmQSAR platforms and delivering drug discovery services to big pharma, biotechs, research institutions, and CROs.

Ownership category

akta.pro rank

Product category

Computational Drug Discovery Software

NAICS

Software Publishers (5132)

akta.pro primary industry

AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO)

Keywords

• Computer-aided drug design
• Quantum mechanics drug discovery
• Virtual screening software
• Molecular modeling platform
• AI-driven lead optimization

Headquarters

HQ city

Barcelona

HQ country

Spain

HQ region

Europe

Offices2 records

Markets served

GTM type

B2B

Offering type

Software

Cost components

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

Revenue model

1. Software Licensing: Yearly software licenses providing access to cutting-edge technology for HitId, H2L and Lead Optimization stages of drug discovery.
2. AI-Driven Drug Discovery Services: Project-based drug discovery services spanning the entire small-molecule pipeline, offering end-to-end solutions from target-to-hit through lead optimization.

Go-to-market motion1 record

Distribution channels2 records

Marketing channels6 records

Core offering

Pharmacelera develops and licenses proprietary Computer-Aided Drug Design software — PharmScreen, exaScreen, PharmQSAR, and the underlying QaiM platform — that combines Quantum-Mechanics molecular descriptors with Machine Learning and High-Performance Computing to screen ultra-large chemical libraries and design novel small-molecule candidates. The company also sells project-based computational drug discovery services covering hit identification, hit-to-lead, and lead optimization for pharmaceutical and biotech customers.

Product overview

Pharmacelera is a deep tech company that develops proprietary Computer-Aided Drug Design (CADD) software based on accurate Quantum-Mechanics algorithms, Machine Learning, and High-Performance Computing (HPC). The company's product portfolio centers on its QaiM platform and comprises three core software products: PharmScreen® for field-based virtual screening of standard compound libraries, exaScreen® for ultra-large chemical space exploration (70+ billion compounds) using advanced 3D molecular field descriptors, and PharmQSAR® for 3D QSAR modeling to support lead optimization. The exaDock methodology extends structure-based virtual screening capabilities to ultra-large libraries. Pharmacelera also offers contract research services covering the full drug discovery pipeline from Target-to-Hit through Lead Optimization, serving pharmaceutical companies, biotech firms, research institutions, and CROs.

Differentiator

Problem solved

Functional benefit

Brands

• QaiM: Proprietary Quantum Mechanics and Artificial Intelligence algorithms platform for drug discovery, combining physics-based algorithms with machine learning to explore the exaSpace chemical universe.
• PharmScreen
• exaScreen
• PharmQSAR

Products and services

• PharmScreen Field-based virtual screening software that uses 3D molecular field descriptors derived from semi-empirical Quantum-Mechanics calculations to find candidate molecules with larger chemical diversity from proprietary, public, or commercial compound libraries. Used by pharma and biotech computational and medicinal chemists for hit identification.
• exaScreen Ultra-large virtual screening software combining AI and Quantum-Mechanics algorithms to explore synthesizable chemical libraries containing tens of billions of compounds in a few hours, surfacing novel and diverse hits in uncharted chemical spaces. Screens 70 billion compounds in under 7 hours using under 6 GB of storage.
• PharmQSAR 3D Quantitative Structure-Activity Relationship software package that builds statistical models (CoMFA, CoMSIA, and HyPhar) from experimental assay data to predict pharmacological properties and support lead optimization in drug discovery programs.
• exaDock Structure-based virtual screening method for ultra-large libraries that exploits restrained docking to explore hybrid compounds (fragment reference plus synthon), identifying optimal synthon-based compounds with 50,000 times lower computational cost than brute-force methods.
• Drug Discovery Services Project-based computational chemistry services covering Target-to-Hit, Hit-to-Lead, and Lead Optimization stages, delivered by an in-house team of medicinal and computational chemists, bioinformaticians, pharmacists, and engineers using Pharmacelera's proprietary PharmScreen, exaScreen, and PharmQSAR software. Targets small biotechs, big pharma R&D departments, public research institutions, and CROs.

Quantifiable outcome

• Molecules up to 10 times better than traditional AI-led approaches
• +4 more outcomes

Named customers7 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

Integration3 records

AI capability4 records

Feature6 records

Partnerships

Nine partnerships are on record, tiered major, core and minor.

• XtalPimajorTechnology or Integration · 28 April 2026Integration of XtalPi's VAST library with Pharmacelera's exaScreen platform. Provides researchers with unprecedented access to synthetically tractable chemical space combined with cutting-edge 3D computational methods for hit and lead discovery.
• ChemspacemajorTechnology or Integration · 3 March 2026Integration of Chemspace's Freedom Space 5.0 (296 billion chemically diverse, synthesizable compounds) with Pharmacelera's exaScreen virtual screening platform. Enables researchers to conduct ultra-large virtual screening across chemically tractable space using 3D Quantum-Mechanics and Machine Learning algorithms.
• eMoleculesmajorTechnology or Integration · 13 October 2025Integrated solution combining ExaScreen with eMolecules' eXplore/Synple library. Delivers streamlined path from virtual screening to physical compounds, accelerating early-stage drug discovery.
• DomainexmajorStrategic or Co-development Partner · 27 August 2025Strategic collaboration combining Domainex's Polymer Lipid Particle (PoLiPa) and Direct-to-Biology (D2B) platforms with Pharmacelera's exaScreen and PharmScreen for transmembrane protein drug discovery targeting GPCRs and ion channels.
• UMass Chan Medical SchoolmajorStrategic or Co-development Partner · 14 July 2025Collaboration supporting early-stage drug discovery projects targeting different families of targets, with focus on enhancing hit identification, lead optimization, and chemical space exploration for cancer and ALS.
• General Inception (GI)coreStrategic or Co-development Partner · 1 January 2023Strategic alliance signed in 2023 where Pharmacelera became General Inception's AI drug discovery strategic partner. GI's Chief Scientific Officer Venkat Reddy sits on Pharmacelera's Board of Directors. Pharmacelera's technology has strengthened the intellectual property of several of GI's portfolio companies.
• Universitat de BarcelonaminorStrategic or Co-development PartnerAcademic collaboration with the University of Barcelona.
• MODSIM Pharma ABminorStrategic or Co-development PartnerCollaboration on CCR2 project for identification of bio-active entities targeting CCR2 using virtual screening, quantum mechanics calculations, and free energy perturbation methods.
• Leiden University's LACDRminorStrategic or Co-development PartnerCollaboration on CCR2 project for identification of bio-active entities targeting CCR2 using virtual screening, quantum mechanics calculations, and free energy perturbation methods.

Scale indicators3 records

Recent moves8 records

Expansion highlights6 records

Broad incumbents

• Schrödinger: Public, physics-based computational chemistry platform combining QM/molecular dynamics with ML for drug discovery and materials science. Significantly larger and broader portfolio but overlaps directly with Pharmacelera's QaiM/PharmScreen/PharmQSAR positioning in physics-grounded small-molecule design.
• Recursion: Public techbio combining high-throughput biology, imaging and ML for drug discovery. Broader and more capital-intensive than Pharmacelera but overlapping in the use of AI/ML and large-scale data to accelerate early-stage discovery.

Direct peers

• Insilico Medicine: AI-driven drug discovery company combining generative chemistry, target discovery and clinical development. Directly comparable to Pharmacelera in using AI/ML for novel small-molecule generation and ultra-large chemical space exploration.
• Atomwise: AI drug discovery company using structure-based virtual screening and ML to evaluate ultra-large compound libraries for hit identification. Highly comparable to Pharmacelera's exaScreen approach of mining billions of compounds with physics-informed scoring.
• Iambic: AI/ML drug discovery company (formerly Entos) combining physics-based models with ML for small-molecule design and development. Direct peer to Pharmacelera's QM+AI methodology for novel hit and lead generation.
• Exscientia: AI-driven precision medicine company with a generative drug design platform for small molecules. Comparable to Pharmacelera in applying AI to design and prioritize novel chemical entities, with a more advanced clinical pipeline.
• BenevolentAI: AI drug discovery company applying ML to biomedical knowledge graphs and small-molecule design. Comparable to Pharmacelera's AI-enabled approach to identifying novel targets and chemical starting points.
• Optibrium: Computational chemistry software company offering drug design and ADMET prediction tools (e.g., StarDrop). Direct overlap with Pharmacelera's PharmQSAR and PharmScreen in computational small-molecule design and lead optimization for pharma R&D.
• Cresset: Computational chemistry software and services company specializing in 3D molecular field-based methods and ligand-based design. Closely aligned with Pharmacelera's field-based virtual screening (PharmScreen) and 3D QSAR (PharmQSAR) approach.

Emerging players

• XtalPi: AI + robotics drug discovery company combining quantum physics, ML and automated synthesis. Direct technical overlap with Pharmacelera and an existing integration partner (VAST library + exaScreen), placing it as both peer and collaborator.

Market position

Strengths5 records

Weaknesses5 records

Competitive moat5 records

Key risks6 records

Key highlights7 records

Customer concentration

• Xx.com/pharmacelera
• YouTubeyoutube.com/@pharmacelera
• LinkedInlinkedin.com/company/pharmacelera

Revenue estimate

Valuation estimate

Number of profiles

Profiles4 records

Funding overview

Funding rounds5 records

Investors6 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 Pharmacelera