partnership Archives - Pharmacelera | Pushing the limits of computational chemistry

Pharmacelera and eMolecules Launch Integrated Solution for Faster Hit Discovery

Enric Herrero — Mon, 13 Oct 2025 15:05:04 +0000

California, US & Barcelona, Spain — October 13^th, 2025 —

Together with eMolecules we announce the launch of a new integrated solution combining ExaScreen® with the eMolecules eXplore/Synple library. The partnership delivers researchers a streamlined path from virtual screening to physical compounds, accelerating early-stage drug discovery.

The pharmaceutical industry increasingly relies on large, diverse libraries to identify novel hits. Yet, efficiently navigating chemical space while ensuring synthetic feasibility remains a key challenge. The new solution combines Pharmacelera’s Quantum-Mechanics (QM) and Machine Learning (ML)-driven algorithms with the eXplore/Synple library’s curated, synthetically tractable compounds, enabling scientists to quickly identify, source, and test new chemical matter:

Accurate screening of tractable chemical space using ExaScreen®
Rapid access to compounds for experimental validation via eMolecules
Novel IP opportunities through exploration of untapped chemical diversity
End-to-end workflow from computational predictions to physical samples

“Our collaboration with Pharmacelera brings a powerful combination of computational precision and practical compound access,” said Jeff Desroches, SVP Corporate Development.

“Partnering with eMolecules aligns perfectly with Pharmacelera’s strategy of working with leading organizations that complement our technology and expertise,” said Rémy Hoffmann, Chief Business Development Officer at Pharmacelera.

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About eMolecules

eMolecules is driven to improve the human condition by enabling scientists to accelerate their research to find effective therapeutics. To achieve this, eMolecules provides business intelligence data and integrated ecommerce software for screening compounds, chemical building blocks and primary antibody supply chains. These tools, combined with their acquisition, aggregation and analytical services, greatly empower drug discovery researchers working in the pharmaceutical, biotechnology, academia, CRO and agrichemical industries. eMolecules was founded in 2005 at its San Diego, California, USA headquarters and has offices and laboratory space in San Diego and London, UK, employing nearly 60 people, globally.

About Pharmacelera

Pharmacelera is a deep-tech science-first company founded by experienced drug hunters, high-performance computing engineers, and leading academic researchers. The company has developed a proprietary in-silico platform that integrates accurate 3D Quantum-Mechanics (QM) models with advanced Artificial Intelligence (AI) algorithms to design novel, diverse, and high-quality molecules from ultra-large and previously untapped chemical spaces. Pharmacelera provides access to its cutting-edge technology for HitId, H2L and LO through yearly software licenses and it also offers AI-driven drug discovery services spanning the entire small-molecule pipeline. The company has a growing customer base across Europe and the United States, including several top-tier pharmaceutical companies.

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Domainex and Pharmacelera Join Forces to Accelerate Discovery of Molecules Targeting Transmembrane Proteins

Enric Gibert — Wed, 27 Aug 2025 07:13:33 +0000

Cambridge, UK & Barcelona, Spain — August 27^th, 2025 — Domainex, a leading integrated drug discovery services company, and Pharmacelera, a pioneer in AI-based molecular modelling technologies, today announced a strategic collaboration to support discovery programmes focused on transmembrane proteins such as G protein-coupled receptors (GPCRs) and ion channels—critical therapeutic targets implicated in a broad range of diseases.

Transmembrane proteins represent over 60% of current drug targets but pose significant challenges for drug discovery due to their structural complexity and instability outside the lipid membrane environment. By combining their complementary technologies and expertise, Domainex and Pharmacelera aim to overcome these hurdles and accelerate the discovery of novel, high-quality drug candidates.

Under the partnership, Domainex will contribute its Polymer Lipid Particle (PoLiPa) technology (which stabilises membrane protein targets by encapsulating them in polymer nanodiscs, allowing purification in their native state for screening), alongside its Direct-to-Biology (D2B) platform for high-throughput synthesis and biological testing. Pharmacelera will integrate its state-of-the-art AI-driven platforms—exaScreen® and PharmScreen®—for advanced molecular modelling, virtual screening, and library design. Together, the companies will offer a comprehensive and seamless solution to identify and optimise hits against these challenging targets.

“This collaboration between Domainex and Pharmacelera combines innovative technologies and represents optimal approaches for drug discovery programmes and is part of our commitment to achieve faster and successful approvals for our customers.” said Dr Hayley French, CEO of Domainex.

“We are excited to partner with Domainex,” said Dr. Enric Gibert, CEO of Pharmacelera. “This partnership reflects our shared commitment to advancing science and bringing impactful therapeutics in challenging areas. By pairing our cutting-edge AI models with Domainex’s experimental data and technology platforms, we can accelerate the path from concept to candidate.

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About Domainex

Domainex is a multi-award-winning, integrated drug discovery service partner which provides tailored discovery solutions from target expression through to the identification of pre-clinical candidates. Our world-leading experts accelerate research projects by combining a problem-solving approach with cutting-edge technologies such as PoLiPa and D2B. With deep expertise across a wide range of target classes and therapeutic areas, and a core focus on the hit identification and hit-to-lead stages, we deliver high-quality results that support confident, timely decision-making for our partners. Domainex operates from state of the art facilities in the Cambridge area, UK. The company has also expanded internationally and has opened an office in Cambridge, MA, to service the thriving biotechnology industry in North America. Further information about Domainex and our award-winning lead discovery services can be found at www.domainex.co.uk.

About Pharmacelera

Pharmacelera develops advanced computational tools for the discovery of novel hits using accurate Quantum-Mechanics (QM), Artificial Intelligence (AI) and High-Performance Computing (HPC). The company’s products PharmScreen®, exaScreen® and PharmQSAR use 3D molecular descriptors derived from Quantum-Mechanics (QM) calculations to mine an unexplored chemical space and to identify hits uncovered by traditional algorithms. Pharmacelera is a private company founded in 2015 and based in Barcelona, Spain. The company works with several big pharma and biotech organizations across Europe and the United States.

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Pharmacelera and UMass Chan Medical School Join Forces in Drug Discovery

Enric Gibert — Mon, 14 Jul 2025 13:13:05 +0000

We are thrilled to announce a collaboration between Pharmacelera and the UMass Chan Medical School aimed to support early-stage drug discovery projects.

Through this collaboration, Pharmacelera will use its cutting-edge computational chemistry technology, AI-driven molecular modelling platforms and industry-based expertise in medicinal chemistry to support several early-stage drug discovery programs targeting different families of targets with the aim of enhancing hit identification, lead optimization, and chemical space exploration.

“This partnership reflects our shared commitment to advancing science and bringing impactful therapeutics closer to the clinic,” said Enric Gibert, CEO of Pharmacelera. “Our technology is designed to push the frontiers of early drug discovery, and we are proud to support UMass Chan’s world-class research teams.”

“We are excited to partner with Pharmacelera to integrate their advanced modelling tools into our drug discovery workflows,” said Huseyin Mehmet, Executive Director, New Ventures, BRIDGE Innovation & Business Development of the UMass Chan Medical School. “This collaboration will enhance our ability to discover and optimize novel compounds for unmet medical needs in the areas of cancer and ALS.”

Stay tuned as we share more about our joint projects and scientific milestones in the coming months.

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About UMass Chan Medical School

UMass Chan Medical School, one of five campuses of the University of Massachusetts system, comprises the T.H. Chan School of Medicine, the Morningside Graduate School of Biomedical Sciences, the Tan Chingfen Graduate School of Nursing, ForHealth Consulting at UMass Chan Medical School, MassBiologics, and a thriving Nobel-Prize-winning biomedical research enterprise. UMass Chan is advancing together to improve the health and wellness of our diverse communities throughout Massachusetts and across the world by leading and innovating in education, research, health care delivery and public service. It is ranked among the best medical schools in the nation for primary care education and biomedical research by U.S. News & World Report. Learn more at www.umassmed.edu.

About Pharmacelera

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Pharmacelera extends the current partnership with Enamine for the screening of ultra-large chemical libraries

Fernando Martín — Tue, 07 May 2024 08:06:19 +0000

Barcelona, Spain, and Kyiv, Ukraine, 07 May 2024. Pharmacelera, the leading provider of computational tools for hit discovery, and Enamine, the developer of the world’s largest and most reputable virtual space: REAL, have announced the extension of their current partnership to explore an extraordinary magnitude of compounds, that has been extended by a 10 fold factor – when compared to the early version -. Ultra-large chemical libraries constitute a key paradigm to tap into new and still unexplored chemical spaces, increasing the probability for the researcher to find new and chemically diverse potent hits for Discovery Programs. Efficient handling of the ultra-large compound libraries still remains the main challenge.

In 2022, Pharmacelera and Enamine started their collaboration with the plug-in of Enamine Real Database – over 165 well-validated parallel synthesis protocols applied to over 138,000 qualified reagents and building blocks at this stage- to the new version of Pharmacelera’s virtual screening flagship tool. The resulting software product was named exaScreen® . exaScreen® is harnessing the power of Artificial Intelligence (AI) and Quantum-Mechanics (QM) algorithms. The success of this initial phase prompted both partners to create an efficient approach to give their customers an access to more REAL Compounds to find new diverse starting points for drug discovery by allowing the screening of Enamine’s REAL Space consisting today of 48 billion compounds. The resulting hits can be synthesized by Enamine within only a 3-4 weeks period with an 80% success rate. More analogues for hit follow-up activities are accessible for Pharmacelera’s customers,with Enamine offering an access to several trillions of REAL Compounds, and an even of make-on-demand (“MADE”) Building Blocks.

As part of this extended partnership, Enamine will receive a license to use exaScreen® for their internal library research work.

“Screening of ultra-large virtual chemical libraries has shown to be a powerful approach that can give a quick access to potent IP-free hits for a wide variety of targets. We are really delighted to count on Pharmacelera among our armada of talented deep -tech partners, and to extend our current collaboration with Pharmacelera to use their exaScreen® technology to extract the needles from our exciting expandable 3D space environment, but also being glad to use it in-house for our own screening library development work.», said Michael Bossert, Head of Strategic Alliances at Enamine.

“This agreement is fully aligned with Pharmacelera’s strategy to work with leading institutions in the field of Drug Discovery that have complementary technology and expertise”, says Rémy Hoffmann, Chief Business Development Officer at Pharmacelera. “We are thrilled to expand the current collaboration started on December 2022 with Enamine, the prominent compound provider, to apply our accurate Quantum-Mechanics (QM) and Machine Learning (ML) algorithms to mine the Enamine’s REAL Space and deliver synthesizable compounds that can be further evaluated in biological assays”, said Enric Gibert, Pharmacelera’s CEO.

About Enamine

Enamine is a scientifically driven integrated discovery Contract Research Organisation with unique partnering opportunities in exploring new chemical space. The company combines access to the inhouse produced screening compounds (4.2M in stock) and building blocks (300K in stock) with a comprehensive platform of integrated discovery services to advance and accelerate the efforts in Drug Discovery. For more information visit: https://enamine.net

About Enamine REAL Space

Enamine REAL Space contains 48 billion make-on-demand molecules that can be synthesized at Enamine extremely fast (3-4 weeks), with high feasibility (over 80%), and inexpensive. The REAL compounds are created by parallel chemistry through the compilation of 424,490 building blocks via more than 164 well-validated parallel synthesis protocols, underlying Enamine’s approach to design make-on-demand compounds to maximize synthesis success rate.

About Pharmacelera

Pharmacelera develops advanced computational tools for the discovery of novel hits using accurate Quantum-Mechanics (QM), Artificial Intelligence (AI), and High-Performance Computing (HPC). The company’s products PharmScreen®, exaScreen® and PharmQSAR® use 3D molecular descriptors derived from Quantum-Mechanics (QM) calculations to mine an unexplored chemical space and to identify diverse hits uncovered by traditional algorithms. Pharmacelera is a private company founded in 2015 and based in Barcelona, Spain. The company works with several big pharma and biotech organizations across Europe and the United States.

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Machine Learning partnership to accelerate discovery of novel drugs

Fernando Martín — Thu, 27 Jun 2019 14:34:08 +0000

CCDC and Pharmacelera combine virtual screening and machine learning expertise to help scientists accelerate drug discovery

Barcelona and Cambridge, UK, 26^th June 2019. The Cambridge Crystallographic Data Centre (CCDC) and Pharmacelera have reached an agreement to perform a joint research project to reinforce the results obtained by structure-based in-silico technologies via ligand-based tools. GOLD, CCDC’s docking software used to identify small molecules binding a therapeutic target and PharmScreen®, Pharmacelera’s flagship software, that identifies novel candidates by reference to the properties of known ligands, will be used together to improve the quality of virtual screening campaigns.

“Ligand-based methodologies are complementary to molecular docking studies”, said Ilenia Giangreco, Head of Discovery at CCDC. “Virtual Screening campaigns will benefit from taking the best of GOLD and PharmScreen®. The aim is to increase the chances of finding compounds that are active against a specific target and perform subsequent drug discovery steps more efficiently” she added.

“We are very happy to have CCDC, a globally-recognised research organisation, as a strategic partner” said Enric Gibert, CEO of Pharmacelera. “PharmScreen® uses unique algorithms that find molecules within unexplored chemical space, thus leading towards enhanced chemical diversity compared to existing ligand-based technologies. We believe that progressing hand-in-hand with CCDC and GOLD will offer an excellent opportunity to obtain scientific relevant results” he added.

For more information visit: www.pharmacelera.com or contact: Enric Gibert at contact@pharmacelera.com

About Pharmacelera

Pharmacelera is a Barcelona-based company that applies Quantum-Mechanics (QM) and Machine Learning (ML) for rational drug design. The company has developed PharmScreen®, a ligand-based virtual screening based on more than 25 years of research at the University of Barcelona, and sells usage licenses and services around this technology to pharmaceutical R+D.

About CCDC

CCDC are world-leading experts in structural chemistry data, software and knowledge for materials and life science research and application.

They are dedicated to the advancement of chemistry and crystallography for the public benefit. They specialise in the collation, preservation and application of scientific structural data for use in pharmaceutical discovery, materials development and research and education.

CCDC compile and distribute the Cambridge Structural Database (CSD), a certified trusted database of fully curated and enhanced organic and metal-organic structures, used by researchers across the globe.

Their cutting-edge software empowers scientists to extract invaluable insights from the vast dataset, informing and accelerating their research & development.

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