Barcelona and Uppsala, March 2nd, 2023 – Pharmacelera, the leading provider of computational tools for hit discovery, and MODSIM Pharma AB, the leading provider of physics-based biomolecular simulations tools, have announced a technology and business partnership to jointly provide an efficient in-silico platform from Hit Finding up to Lead Optimization of new bio-active chemical entities.

Through this collaborative platform the two companies will be able to combine the expertise in virtual screening with the Free Energy Perturbation (FEP) technology for both performing in silico mutagenesis in proteins and ranking ligands, to find and prioritize compounds within chemical series and ultimately facilitate the identification of  pre-clinical development candidates.

The collaboration will provide integrated resources, expertise, and capabilities for speeding up new discoveries, and development opportunities to research groups from academia, biotech, or pharmaceutical industry.

Enric Gibert (Pharmacelera CEO and co-founder): “MODSIM Pharma has developed a unique and accurate physics-based Free Energy Perturbation (FEP) technology that scales much better than current offerings. We are thrilled to engage with this team to deliver an increased value to our customers by a thorough analysis methodology of proteins (analysis of mutations) and with a clear step forward into the Lead Optimization stage programs.”

Hugo Gutierrez de Teran (MODSIM Pharma CEO and co-founder): “Pharmacelera has established one of the strongest ligand-based computational pipelines to screen millions of compounds virtually and filter large chemical libraries. This provides the best starting point for hit to lead and optimization processes of candidate molecules typical of our projects. We look forward to start working on more ambitious ventures that cover the full workflow from initial screening to optimization, combining Pharmacelera ligand-based and MODSIM structure-based complementary technologies”.

 

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® 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.

 

About MODSIM Pharma AB

MODSIM Pharma develops computational software and pipelines to increase the performance of structure-based drug discovery. The company has developed highly computationally efficient Free Energy Perturbation simulations protocols adapted for high-performance computing (HPC). The QresFEP module allows for systematic in-silico mutagenesis applicable to assess site-directed mutagenesis experiments or protein stability studies. With QligFEP, MODSIM Pharma can perform ligand optimization, scaffold hopping, linker length adjustment or postscoring pose ranking, based on accurate and systematic FEP simulations of ligand series. Initially focused on G protein-coupled receptors (GPCRs), the company has recently evolved the GPCR-Modsim web server, a one-stop shop for the 3D modeling and molecular dynamics (MD) simulations of GPCRs, into a generic membrane protein modeling and simulation package optimized for HPC.

MODSIM Pharma is a private company founded in 2018 and based in Uppsala, Sweden. The company offers the optimized combination of either module to address problems related to target characterization of structure-based ligand optimization, and has agreements or contracts with different biotech and pharma companies.

 

Media Contacts

Pharmacelera

Rémy Hoffmann, CBDO (remy.hoffmann@pharmacelera.com)

MODSIM Pharma

Marc Willuhn, CBDO (marc@modsim-pharma.com ) 

Barcelona, January 27th, 2023 – Pharmacelera, the leading provider of computational tools for hit discovery, and Welab, the leading drug discovery and development platform is Spain, have announced a partnership to jointly provide an efficient solution from hit finding up to pre-clinical development of new chemical entities.

Through this collaborative platform aiming to foster and encourage the discovery of new medicines for tomorrow, the two companies will be able to combine the expertise in virtual screening with the capability to synthesize and test the predicted molecules, both under the roof of their facilities at the Parc Científic of Barcelona.

The collaboration will provide integrated resources, expertise, and capabilities for speeding up new discoveries, and therapeutic opportunities to research groups from academy, biotech, or pharmaceutical industry.

Enric Gibert (Pharmacelera CEO and co-founder): “Through this partnership with a team of experienced drug discovery researchers from the Pharma industry, Pharmacelera will be able to offer an integrated service to its customers that will extend the in-silico design and identification of potential hits to their validation through synthesis, ADME profiling, and testing. Being the two companies located within the Parc Científic of Barcelona, the interactions during projects will be facilitated and our respective customers should get more value in getting results faster.”

Jose Miguel Vela (Welab CSO): “This collaboration with Pharmacelera will boost our capacity to provide new drug discovery programs to our customers. Beyond leveraging hit finding capabilities, the deep and complementary knowledge and expertise of both companies add high value to this partnership, for us, and for our clients”.

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® 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.

About WeLab Barcelona

https://www.welabbarcelona.com/

Founded in 2020 through the acquisition of the Drug Discovery & Preclinical Development center from Esteve Pharmaceuticals S.A., Welab Barcelona is formed by experienced scientists with cutting-edge equipment and technologies, and a proven track record across the entire drug discovery and development cycle, successfully translating new discoveries into medicines. Welab’s R&D site, located in the Parc Científic of Barcelona, is the largest integrated Drug Discovery Center in Spain, and provides Pharma R&D services and scientific solutions.

 

Media Contacts

Pharmacelera

Rémy Hoffmann, CBDO (remy.hoffmann@pharmacelera.com)

Welab Barcelona

Xavier Codony (xcodony@welab.barcelona)

Barcelona, Spain, and Kyiv, Ukraine, 15 December 2022. Pharmacelera, the leading provider of computational tools for hit discovery, and Enamine, the developer of REAL Database – the world’s largest virtual library of highly feasible compounds, have announced a partnership to jointly provide an efficient solution for hit finding. Ultra-large chemical libraries are observed as one of the key paradigms to access an unexplored chemical space. How to traverse these enormous spaces accurately is a research area that has raised the interest of the pharmaceutical industry, since finding novel hits with chemical diversity is a fundamental pillar in drug discovery.

In this context, Pharmacelera and Enamine have reached an agreement to plug the Enamine Real Database – over 5.5 billion highly feasible compounds – into the new version of Pharmacelera’s virtual screening flagship tool PharmScreen®. The resulting joint solution will allow the accurate screening of the ultra-large chemical library, providing its users not only with access to the physical compounds for testing from Enamine but also with new Intellectual Property (IP) for their targets of interest.

“Pharmacelera offers an original, scientifically sound, and meaningful way of reading and interpreting the molecules, with excellent further applicability for virtual screening in Drug Discovery programs. We are happy to partner with Pharmacelera, to enable a more straightforward connection of PharmScreen® to the real test compounds”, said Michael Bossert, Head of Strategic Alliances at Enamine.

“This agreement is extremely aligned with Pharmacelera’s strategy to work with leading institutions in the fields of Drug Discovery that have complementary technology and expertise”, says Rémy Hoffmann, Chief Business Development Officer at Pharmacelera. “We are thrilled to start this collaboration with Enamine, the prominent compound provider, as it will allow us to apply our accurate Quantum-Mechanics (QM) and Machine Learning (ML) algorithms to mine the Enamine’s REAL Database”, said Enric Gibert, Pharmacelera’s CEO.

ENDS

About Enamine

Enamine is a global leading designer and the largest producer of building blocks (280,000+ compounds in stock) and screening libraries (3M+ compounds in stock). REAL® Database is a collection of currently 5.5 billion enumerated compounds that can be synthesized within only 3 weeks with more than 80% success rate. This database is complemented with REAL® Space providing access to over 32 billion REAL Compounds through the compilation of 137,000 building blocks used in 167 different synthesis protocols. Enamine offers integrated drug discovery services with seamless and efficient hit follow-up support.

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® 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.

Media Contacts

Pharmacelera

Rémy Hoffmann, CBDO (remy.hoffmann@pharmacelera.com)

Enamine Ltd.

Michael Bossert, Head of Strategic Alliances (m.bossert@enamine.net)