Drug Discovery

Discngine announces that Sosei Heptares will use its 3decision® software to create an unprecedented structural GPCR chemogenomics platform

By Chris de Graaf | Apr 6, 2020

Discngine Press Release

Discngine announces that Sosei Heptares will use its 3decision® software to create an unprecedented structural GPCR chemogenomics platform

3decision will allow Sosei Heptares to combine public and proprietary structural data and derive unique GPCR structural insights

Paris, France, April 2020 – Discngine, a software company specializing in developing applications for life sciences research, announced today that Sosei Heptares, an international biopharmaceutical group focused on G protein-coupled receptors (GPCRs), has selected its 3decision software to be part of an unprecedented structural GPCR chemogenomics platform.

Sosei Heptares will use 3decision to unify the public Protein Data Bank (PDB) structures with internal unpublished GPCR structures used for structure-based drug discovery, thus allowing Sosei Heptares to combine the wealth of its unique structural information, sequence information and knowledge of chemical ligand space in GPCRs.

3decision will enable Sosei Heptares scientists to derive unprecedented structural GPCR insights more efficiently from the structural data at hand. This knowledge will directly benefit the internal structure-based drug design (SBDD) projects and help to further reinforce Sosei Heptares’ strong expertise in GPCR structural cheminformatics.

In addition, 3decision will make it easier for Sosei Heptares to combine the unique structural information with GPCR modelling, cheminformatics capabilities, mutagenesis data and the information provided by their StaR® (Stabilized Receptor) technology. For example, 3decision will allow Sosei Heptares to easily visualize and analyze mutagenesis data in 3D, via a web-accessible front-end.

3decision is a structural analytics platform that transforms data coming from 3D structures, biomolecular sequences and other metadata into structural knowledge through its web-based interface. Both experts and non-experts can search structural motifs, similar sequences and pockets, and quickly test hypotheses. As 3decision allows them to share observations throughout the entire process, it narrows the gap between computational chemists, medicinal chemists, structural biologists and protein engineers - bringing structural data analytics to the whole team.

“Collaborating with Discngine and integrating our unique GPCR structural information in 3decision, will allow us to reveal unprecedented SBDD opportunities across the GPCRome,” said Chris de Graaf, Director and Head of Computational Chemistry at Sosei Heptares. “We expect 3decision to make the combined analysis of experimentally derived structural information and in silico predictions more efficient within our SBDD projects.”

“Sosei Heptares is a well-known actor in the GPCR world with an excellent scientific reputation. They are continuously sharing new structural insights and unique GPCR X-ray structures with the global community and thereby increasing the overall knowledge of GPCRs. We are very honored to be working together and providing them with our software solutions,” said Peter Schmidtke, 3decision’s Product Manager at Discngine. “Discngine and Sosei Heptares will work closely together to fine-tune 3decision to leverage mutagenesis-data analytics. This collaboration will add even more value to our software solutions.”

The 3decision technology started out as a co-development with Abbvie. It was launched by Discngine as a commercial product in 2018. It received an Innovative Practices Award at BioIT World 2019.

About Discngine

Discngine SAS is a Paris-based software company specializing in applications for the research departments of life sciences companies; specifically for work related to active molecule discovery. It was established in 2004 by two of Pfizer’s research alumni in order to develop software that increases the effectiveness of life science research. It currently has 42 employees. Clients include world leaders in the pharmaceutical, cosmetics and agrochemical industries. The company’s offering has historically been developed around custom software, followed by licenses for software components and most recently by licenses for business solutions. The company will now focus on offering catalog products through SaaS and cloud-based subscription models.