Pharmacelera and MODSIM Pharma AB announce a partnership on providing an extended portfolio of in-silico services

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.


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