Chemical Computing Group

Name

Chemical Computing Group

Legal name

Chemical Computing Group ULC

Website

https://chemcomp.com

Company type

Private

Founded year

1994

Operating status

Operating

Headcount range

11–50 employees

Ownership category

akta.pro rank

Product category

Computational Chemistry Software

NAICS

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

SIC

Services-Commercial Physical & Biological Research (8731)

akta.pro primary industry

Cheminformatics & Molecular Modeling / CADD (HLAGAJAE)

akta.pro secondary industries

AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO), Antibody Discovery & Engineering Platforms (display tech, bispecifics, Fc engineering) (HLAAAIAB)

Keywords

• Computational chemistry software
• Molecular modeling platform
• Drug discovery software
• Structure-based design
• Protein structure database

Headquarters

HQ city

Montreal

HQ country

Canada

HQ region

North America

Offices5 records

Markets served

GTM type

B2B

Offering type

Software

Cost components

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

Revenue model

1. Software Licenses and Subscriptions: CCG sells and licenses its MOE software platform to pharmaceutical, biotech, and academic institutions. The platform supports perpetual and term licensing models. The company also offers subscription-based access to cloud-hosted solutions such as PSILO and 3dpredict.
2. Professional Services and Training: Onsite training, remote training, workshops, webinars, and scientific project collaborations. CCG offers a range of educational events including UGM conferences, workshops, and online events, some free and some included with licensing.
3. SaaS / Cloud Services: Cloud-hosted PSILO platform (ISO 27001 compliant) and 3dpredict SaaS for antibody developability screening. Delivered as web-based applications with API access.

Pricing tiers

Go-to-market motion1 record

Distribution channels4 records

Marketing channels9 records

Core offering

Chemical Computing Group develops and licenses the Molecular Operating Environment (MOE), an integrated computer-aided molecular design platform for small molecules, peptides, and biologics that combines visualization, modeling, simulations, and machine learning with a built-in SVL programming environment. The portfolio also includes MOEsaic (web-based SAR Explorer), PSILO (protein structure database system), and Discngine-acquired SaaS applications including 3dpredict for antibody developability, SAR analytics, assay data management, and scientific software integration.

Product overview

Chemical Computing Group offers a unified drug discovery platform centered on MOE (Molecular Operating Environment), an integrated molecular design platform for small molecules, peptides, and biologics that combines visualization, modeling, and simulations. The portfolio includes MOEsaic for web-based SAR exploration and PSILO for protein structure database management. Through the 2023 acquisition of Discngine, CCG expanded its offerings with SaaS applications for antibody developability prediction (3Dpredict), SAR analytics, assay data management, and scientific software integration tools connecting to LiveDesign, PipelinePilot, and Spotfire.

Differentiator

Problem solved

Functional benefit

Brands

• MOE (Molecular Operating Environment): Integrated computer-aided molecular design platform for small molecules, peptides, and biologics drug discovery.
• MOEsaic - SAR Explorer
• PSILO

Products and services

• MOE (Molecular Operating Environment) Integrated computer-aided molecular design platform supporting small molecules, peptides, and biologics drug discovery. Combines visualization, modeling, simulations, and machine learning in a single package with built-in SVL programming environment. Used by pharmaceutical, biotech, and academic researchers for structure-based drug design, ligand- and fragment-based design, and biologics engineering.
• MOEsaic - SAR Explorer Web-based application for analyzing structure-activity relationship (SAR) data, visualizing trends, performing matched molecular pair analysis, R-group profiling, substructure and similarity searches, and exploring new virtual leads. Used by medicinal chemistry teams to support SAR/SPR visualization and ligand analytics.
• PSILO - Protein Structure Database Protein structure database and visualization system for macromolecular and protein-ligand data management. Features RCSB-compliant structure deposition, 3D query searching, pocket similarity, protein structure alignment, and federated database architecture supporting AlphaFold integration.
• Discngine 3Dpredict Cloud-based SaaS solution for ensemble-based antibody developability predictions, computing property descriptors and putative liabilities including aggregation and viscosity screening for hundreds or thousands of monoclonal antibody sequences. Used by pharmaceutical and biotech antibody engineering teams.
• Discngine SAR Analytics Automated SAR report generation and analysis platform featuring matched molecular pairs, R-group deconvolution, and molecule suggestions for lead optimization in medicinal chemistry campaigns.
• Discngine Assay Data Management Scientific data management system for sample registration, inventory, tracking, robotic pipette qualification, low to high throughput assay data acquisition, and QA/QC analysis for life science R&D laboratories.
• Discngine Scientific Software Integration Integration platform connecting research applications including Biovia LiveDesign, PipelinePilot, and Spotfire with centralized data access, visualization, and workflow automation for scientific research teams.

Quantifiable outcome

• 32+ years of continuous software innovation and development
• +1 more outcomes

Named customers2 records

Segments2 records

Ideal customer profiles2 records

Technology focussed Yes

API detail

Has API

No

API docs

API detail

Core technology

AI maturity

App detail

Integration5 records

AI capability6 records

Feature7 records

Partnerships

Two partnerships are on record, tiered core.

• DiscnginecoreStrategic or Co-development Partner · 1 January 2023Chemical Computing Group acquired Discngine in a private transaction in 2023, buying out stakes from Extens, Altman Partners, employees, and founders including CEO Eric Le Roux. Discngine, founded in 2004 and based in Paris, France, provides SaaS scientific software for life science research, including 3dpredict (antibody developability), 3Decision (SAR analysis), assay data management, and scientific software integration services. It holds ISO 27001 certification for information security management.
• MOLSIS Inc.coreChannel Partner/ Reseller/ DistributorMOLSIS Inc. is the exclusive partner of CCG serving Japan and the Far East region, providing local sales, scientific support, and customer engagement for CCG products. MOLSIS was created in December 2016 to take over scientific software activities previously conducted by Ryoka Systems Inc., a trusted provider of computational chemistry and life science informatics tools for nearly 30 years.

Scale indicators4 records

Recent moves6 records

Expansion highlights6 records

Direct peers

• Simulations Plus: Simulations Plus provides modeling and simulation software (GastroPlus, MonolixSuite, DILIsym) used by pharma for PBPK, QSP, and quantitative drug development. Announced in 2026 to combine with CCG under Altaris, the two companies operate complementary platforms serving overlapping pharma R&D customers.
• Schrödinger: Schrödinger is the most direct competitor to CCG, offering a suite of computational chemistry and molecular simulation software (LiveDesign, Glide, FEP+) used by pharma and biotech for structure-based drug design and lead optimization. Both companies sell integrated platforms combining physics-based modeling with ML to pharmaceutical R&D customers.
• OpenEye Scientific (Cadence Design Systems): OpenEye develops molecular modeling and cheminformatics software (OEDocking, OEChem, Orion) widely used in pharma for small-molecule design and virtual screening. It is a direct competitor in CADD, with comparable target customers and an overlapping product portfolio in molecular simulations and SAR analysis.

Broad incumbents

• Certara: Certara provides modeling, simulation, and regulatory science software (Phoenix WinNonlin, Simcyp) serving pharma R&D and regulatory submissions. It overlaps with CCG in model-informed drug development and shares the same enterprise pharma customer base, though it emphasizes PBPK/QSP rather than structural design.
• BIOVIA (Dassault Systèmes): BIOVIA offers a broad portfolio of scientific software for molecular modeling, biologics, lab informatics, and materials science within Dassault Systèmes' 3DEXPERIENCE platform. It competes broadly with CCG across pharma R&D but as part of a much larger suite rather than specializing in CADD alone.
• Dotmatics: Dotmatics (an Insight Partners-backed platform) provides scientific informatics software for chemistry, biology, and data management workflows used by pharma R&D. It competes with Discngine/CCG's integration and data management offerings rather than core CADD, serving the same enterprise pharma buyers.

Emerging players

• Insilico Medicine: Insilico Medicine is an AI-first drug discovery company using generative models and deep learning across target identification, chemistry, and clinical prediction. It represents an emerging AI-native competitor to traditional CADD platforms like MOE in the pharma discovery tooling market.
• Molecular Discovery Ltd. Molecular Discovery offers software tools (VolSurf+, Pentacle, MoKa) for ADME property prediction, 3D-QSAR, and molecular interaction fields used in early-stage drug discovery. It is a niche peer overlapping CCG's cheminformatics and QSAR/QSPR modeling capabilities for pharma R&D.
• Atomwise: Atomwise applies AI-based structure-activity relationship models (AtomNet) to small-molecule discovery, partnering with pharma to identify hits and leads. It overlaps CCG's predictive chemistry and virtual screening use cases, representing an emerging ML-first alternative to physics-based CADD.
• Cresset: Cresset develops computational chemistry tools including ligand-based design (Flare), field-based methods, and contract research services for medicinal chemistry. It is a smaller specialist peer serving medicinal chemists in pharma and agrochemical companies with overlapping use cases to MOE.

Market position

Strengths5 records

Weaknesses5 records

Competitive moat6 records

Key risks6 records

Key highlights7 records

Customer concentration

• Xx.com/ccg_moe
• YouTubeyoutube.com/@ChemicalComputingGroup
• LinkedInlinkedin.com/company/chemical-computing-group

Compliance1 record

Revenue estimate

Valuation estimate

Number of profiles

Profiles2 records

Subsidiaries1 record

Funding overview

Funding rounds

Investors

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

M&A1 record

Investments

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

Frequently asked questions about Chemical Computing Group