Chemotargets

What Chemotargets does

Chemotargets S.L. is a Barcelona-based, privately held biotech founded in March 2006 as a spin-off from Dr. Jordi Mestres' Systems Pharmacology lab at the IMIM Hospital del Mar Medical Research Institute. The company develops AI-driven computational platforms for predictive pharmacology, off-target safety assessment, and small-molecule drug discovery. Its products are used by major pharmaceutical companies, biotechnology firms, regulatory bodies (notably the US FDA's Center for Drug Evaluation and Research), and academic research institutions across the full drug development lifecycle — from target identification and hit-to-lead optimization through clinical safety and post-marketing pharmacovigilance.

The product portfolio is anchored on the CLARITY platform, which integrates approximately 3 million molecules, 4,799 protein targets (via consensus ligand-based models), and 1,278 safety endpoints (via machine learning models built from over 39 million spontaneous reports). Surrounding modules include CLARITY PV (translational safety and pharmacovigilance), SafetyVista (post-marketing safety forecasting), CIPsee (chemical IP analytics across 15M+ patent molecules), ProSurfScan (convolutional-neural-network de novo drug design across full protein surfaces), ChemBang (ML-based library generation), and the SafetySuite bundle. The CLARITY trademark is registered, the platform is integrated with GOSTAR, FAERS, and Chemaxon Marvin JS, and the technology underpins a 5-year Research Collaboration Agreement with FDA/CDER signed in 2018.

Chemotargets generates revenue through three channels: enterprise licensing of CLARITY and adjacent modules to pharma, biotech, and regulatory customers; fee-for-service drug discovery, repurposing, and safety consultancy; and joint-venture drug development where the company retains rights to results and IP. Distribution is direct in most markets and through CloudScientific in China (since January 2022). In April 2020 the company opened an investment round to transform from a software vendor into a drug discovery biotech with an initial oncology focus, formalized by the October 2020 appointment of Dr. Scott Boyer as CEO alongside founder Dr. Jordi Mestres as CSO; Prous Institute for Biomedical Research holds a strategic equity stake from a 2017 investment.

Name

Chemotargets

Legal name

Chemotargets S.L.

Website

https://chemotargets.com

Company type

Private

Founded year

2006

Operating status

Operating

Headcount range

11–50 employees

Short description

Chemotargets S.L. is a Barcelona-based biotech that builds AI-driven computational platforms (CLARITY, CLARITY PV, ProSurfScan, CIPsee) for predictive pharmacology, safety assessment, and small-molecule drug discovery, serving pharma, biotech, regulatory, and academic customers worldwide.

Ownership category

akta.pro rank

Product category

Computational Drug Discovery Software

NAICS

Software Publishers (5132), Scientific Research and Development Services (5417), Research and Development in Biotechnology (except Nanobiotechnology) (541714)

SIC

Services-Prepackaged Software (7372)

akta.pro primary industry

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

akta.pro secondary industries

Cheminformatics & Molecular Modeling / CADD (HLAGAJAE), Pharmacovigilance & Drug Safety Software (HLAGAJAK), In Silico / Computational Toxicology & PK/PD Modeling (HLAGAFAM)

Keywords

• Computational drug discovery
• Predictive safety pharmacology
• AI drug design
• Pharmacovigilance analytics
• Drug repurposing services

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, Operations, Marketing or Sales

Revenue model

1. Software Licensing: Licensing of CLARITY, CLARITY PV, SafetyVista, and other computational platforms to pharmaceutical companies, biotech firms, research institutions, and regulatory bodies. The FDA licenses the CLARITY platform for predicting unknown secondary targets for new molecules.
2. Drug Discovery Services: Consultancy services on drug design, optimisation, and repurposing. Services include mechanistic drug safety assessment, identifying new therapeutic opportunities for existing or off-patent drugs, and design of novel bioactive small molecules for protein targets.
3. Collaborative Drug Development: Joint ventures and collaboration agreements on drug discovery projects where Chemotargets owns significant part of results and associated intellectual property. Projects operate as joint ventures with strategic alliance partners including IMIM, CRG, and Acellera.

Pricing tiers

Go-to-market motion3 records

Distribution channels3 records

Marketing channels6 records

Core offering

Chemotargets develops and licenses AI-driven computational platforms (CLARITY, CLARITY PV, SafetyVista, CIPsee, ProSurfScan, ChemBang, SurfScan) that integrate curated biomedical data for predictive pharmacology, off-target safety assessment, de novo drug design, chemical IP analysis, and translational pharmacovigilance across the drug discovery and development lifecycle. The company also provides consultancy services on drug design, optimisation, and repurposing, and operates a collaborative drug development pipeline focused on oncology and other therapeutic areas.

Product overview

Chemotargets offers a platform-plus-modules architecture centered on AI-driven drug discovery and safety analytics. The core CLARITY platform provides predictive pharmacology and safety assessment for small molecules, which is complemented by specialized modules including CLARITY PV for pharmacovigilance, CIPsee for patent analysis, and SafetyVista for translational safety. Additional proprietary tools include ProSurfScan for AI-driven de novo drug design, ChemBang for ML-based library generation, and SurfScan for fragment-based screening. These products collectively cover the entire drug discovery and development lifecycle from target identification through postmarketing surveillance.

Differentiator

Problem solved

Functional benefit

Brands

• SafetySuite: Collection of data, signals and analytics products (SafetyOne, SafetySignals, SafetyStrata and SafetyVista) for exploring drug-safety and target-safety associations and analysing safety signals.
• SafetyVista
• CIPsee
• CLARITY
• ProSurfScan
• ChemBang
• CLARITY PV

Products and services

• SafetySuite A comprehensive collection of data, signals, and analytics products for exploring drug-safety and target-safety associations and analysing safety signals across all drug discovery, preclinical, clinical, and postmarketing phases. Targets medicinal chemists, safety pharmacologists, preclinical toxicologists, clinical investigators, and postmarketing surveillors.
• CLARITY Industry-leading integrative analytics platform for predictive off-target pharmacology and safety of small molecules. Connects small molecules, protein targets, safety events, and therapeutic indications using AI on curated data, with consensus models for 4,799 proteins and machine learning models for 1,278 safety endpoints. Licensed by FDA and used by major pharmaceutical companies worldwide.
• CLARITY PV Web-based platform for translational safety and pharmacovigilance containing curated structured data covering the entire safety lifetime of a drug, from safety pharmacology through preclinical toxicology, clinical safety, and post-marketing reports. Validated to alert on potential drug safety signals months or years in advance.
• SafetyVista Analytics platform for translational safety and pharmacovigilance used to forecast potential side effects that may become serious safety liabilities in the postmarketing phase. Part of the SafetySuite product family.
• CIPsee Chemical Intellectual Property lens to search, analyse, and expand molecules in patent documents. Explores the chemical IP space of over 15 million biologically-relevant core molecules exemplified in patents.
• ProSurfScan AI-driven de novo drug design platform using convolutional neural networks to perform virtual fragment-based screening of complete protein surfaces to identify amino acid environments compatible with chemical fragments for both orthosteric and allosteric binding sites. Particularly suited for difficult-to-address targets including protein-protein interactions.
• ChemBang ML-based library generator used in hit-to-lead phase to expand the chemical space around hit molecules, identifying synthetically-feasible lead molecules for drug discovery.
• SurfScan

Quantifiable outcome

• CLARITY PV platform identifies potential drug safety signals months to years in advance of conference communications or pharmacovigilance committee awareness
• +2 more outcomes

Named customers6 records

Segments5 records

Ideal customer profiles5 records

Technology focussed Yes

API detail

Has API

No

API docs

API detail

Core technology

AI maturity

App detail

Integration3 records

AI capability8 records

Feature8 records

Partnerships

Ten partnerships are on record, tiered core and minor.

• IIBB-CSIC (Institute of Biomedical Research of Barcelona)coreStrategic or Co-development Partner · 29 April 2026Agreement combining IIBB-CSIC preclinical models with Chemotargets computational design platform for development of new therapies against cancer.
• Institute of Computational Chemistry and Catalysis (IQCC) at University of GironaminorStrategic or Co-development Partner · 24 April 2025Collaboration to analyze molecules synthesized by IQCC researchers over past three decades. Goal to identify therapeutic properties in previously forgotten compounds and give molecules a second life through drug discovery.
• CAS (American Chemical Society)coreStrategic or Co-development Partner · 6 April 2023Dr. Jordi Mestres appointed to CAS Life Sciences Advisory Board. CLARITY used as technology foundation for rapid development in collaboration. CAS expanding content collection including biological sequences and bioactivity data for early-stage drug discovery research.
• REMEDi4ALL ConsortiumcoreStrategic or Co-development Partner · 1 September 2022Partner in EU-funded drug repurposing initiative receiving 23M euros from Horizon Europe over 5 years. Chemotargets contributes ProSurfScan (AI drug design), CLARITY (efficacy/safety prediction), and CLARITY PV (translational safety analysis) to build innovation platform and ML/AI tools. 24 European organizations led by EATRIS.
• AcelleracoreStrategic or Co-development Partner · 16 March 2022Formal collaboration to advance common internal pipeline of drug development projects. Combines Chemotargets' predictive pharmacology/safety platforms with Acellera's physics-based methods. Team of 30+ professionals with over decade of experience, plus 40 GPU cluster. Addresses established and novel targets with small molecules and RNA-based therapies.
• CloudScientificcoreChannel Partner/ Reseller/ Distributor · 17 January 2022CloudScientific appointed as local distributor in China of Chemotargets' CLARITY and CLARITY PV technology platforms. Shanghai-based company with over 12 years experience serving 900+ R&D customers in pharmaceutical, biotech, agrochemical, and chemical industries.
• Centre for Genomic Regulation (CRG)coreStrategic or Co-development Partner · 26 October 2021Strategic agreement to accelerate development of new targeted therapies for unmet clinical needs including cancer. Leverages CRG's fundamental knowledge of cancer biology and expertise in identifying therapeutic targets. First project with Isabelle Vernos' group on cell division mechanisms.
• Galyan BiocoreStrategic or Co-development Partner · 22 April 2021Collaboration with US-based Galyan Bio to design first-in-class drug for Huntington's Disease. Chemotargets employed its proprietary ProSurfScan AI-driven de novo drug design methods. In less than 12 months, collaboration yielded scaffold for clinical candidates. 49 compounds tested, 6 bound to target, leading to preclinical drug candidate.
• IMIM Hospital del Mar Medical Research InstitutecoreStrategic or Co-development Partner · 25 May 2020Strategic alliance with IMIM to accelerate design of new cancer therapies. Alliance establishes framework for collaboration creating synergies between institutions. Allows Chemotargets to build oncology pipeline with biologically relevant and therapeutically validated targets.
• FDA/CDER (Food and Drug Administration Center for Drug Evaluation and Research)coreStrategic or Co-development Partner · 15 January 20185-year Research Collaboration Agreement (RCA) to enhance CDER's safety assessments of human pharmaceuticals. Uses CLARITY platform to predict on-target and off-target activities, evaluate toxicological endpoints, and identify probable molecular targets and modes of action.

Scale indicators10 records

Recent moves9 records

Expansion highlights6 records

Direct peers

• Schrödinger: Public computational chemistry and AI-driven drug discovery platform offering physics-based molecular simulation, predictive modeling, and collaborative discovery services. Most direct competitor to Chemotargets' CLARITY and ProSurfScan platforms, serving the same large-pharma and biotech customer base for off-target profiling and de novo design.
• Optibrium: UK-based provider of computational chemistry software for drug discovery, including StarDrop for multi-parameter optimization and models for ADMET/property prediction. Directly comparable to Chemotargets' cheminformatics and predictive pharmacology offerings, with overlapping pharma and biotech customer base.
• Chemical Computing Group (CCG / MOE): Developer of the Molecular Operating Environment (MOE) platform for cheminformatics, molecular modeling, and drug design. Comparable to Chemotargets' CLARITY/ChemBang in providing enterprise cheminformatics tooling to medicinal chemists at major pharmaceutical companies.
• Cadence Molecular Sciences (formerly OpenEye Scientific): Provider of molecular modeling and cheminformatics software (OpenEye toolkit, Orion, LiveDesign) widely used across pharma for structure-based design and property prediction. Comparable to Chemotargets' CLARITY platform in targeting medicinal and computational chemists at large pharma R&D organizations.
• Simulations Plus: Provider of predictive modeling and simulation software (GastroPlus, ADMETPredictor, MonolixSuite) used in drug discovery, safety, and clinical pharmacology. Closely comparable to Chemotargets' predictive safety, ADMET, and pharmacokinetic/pharmacodynamic modeling capabilities within CLARITY and SafetyVista.
• Lhasa Limited: Non-profit developer of in silico toxicity and safety prediction software (Derek Nexus, Sarah Nexus, Meteor) used by pharma and regulators. Directly comparable to Chemotargets' SafetyVista and CLARITY PV for predictive safety and pharmacovigilance analytics.
• Collaborative Drug Discovery (CDD): Provider of CDD Vault, a cloud-based drug discovery informatics platform for chemistry, biology, and safety data management used by academic and industrial researchers. Comparable to Chemotargets' data-integrative platform approach for collaborative drug discovery projects.

Emerging players

• Dotmatics: Scientific R&D informatics platform covering chemistry, biology, and workflow data management across drug discovery and development. Comparable to Chemotargets' broader SafetySuite vision of connecting molecules, targets, safety, and indications across the drug development lifecycle.
• Molecular Discovery: Provider of computational chemistry and in silico ADMET software (VolSurf+, MetaSite, MoKa) used in drug discovery and safety assessment. Comparable to Chemotargets' predictive pharmacology and safety modules within CLARITY, particularly for metabolism and toxicity endpoints.

Broad incumbents

• Dassault Systèmes BIOVIA: Broad scientific informatics suite from Dassault Systèmes covering chemistry, biology, materials, and regulatory workflows used by large pharma. Overlaps with Chemotargets' CLARITY platform in enterprise cheminformatics and predictive modeling, but as part of a much wider portfolio.

Market position

Strengths4 records

Weaknesses4 records

Competitive moat6 records

Key risks5 records

Key highlights6 records

Customer concentration

• LinkedInlinkedin.com/company/chemotargets

Compliance2 records

Revenue estimate

Valuation estimate

Number of profiles

Profiles2 records

Funding overview

Funding rounds

Investors

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M&A

Investments

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Frequently asked questions about Chemotargets