Structure data storage platform helps advance drug discovery

By Vassia Barba

- Last updated on GMT

(Image: Getty/aurielaki)
(Image: Getty/aurielaki)

Related tags Discngine 3decision Data management data analysis

A cloud platform developed by Discngine aims to help drug developers manage their structural knowledge related to protein and ligand 3D structures.

Discngine, a software development company, announced that Danish pharmaceutical Lundbeck will become the first customer to adopt 3decision, a software platform enabling structural data storage in the cloud.

3decision enables researchers to process data, including the 3D coordinates of protein-ligand structures, the sequence of a protein, the descriptors of a binding site, and sequence annotations, such as mutagenesis data, which may come from both internal and public sources.

The use of the platform is expected to facilitate and accelerate rational structure-based drug design (SBDD) conducted by molecular modelers, structural biologists, and medicinal chemists.

According to Discngine, SBDD is a practice currently applied to the majority of drug discovery projects. Lundbeck will use the platform to advance the discovery of treatments for brain diseases.

Financial details of the agreement were not disclosed, though a spokesperson for Discngine told us that the data collection will be complete ‘as soon as possible,’ while all of the public data is already registered on delivery.

Creating new compound structures in the cloud

Asked about the process during which a cloud computing software can assist in discovery of new treatments, the spokesperson for Discngine told us that “easy access to structural data in early drug discovery projects can speed up target assessment, idea generation, and lead optimization.”

“Let’s say the team is struggling with a selectivity issue and wants to loose the activity for a secondary target while preserving the activity for the principal target. 3decision allows the scientists to quickly visualize a comparison of the two binding sites both on the sequence-level and on the 3D-structure level.”

Thus, scientists can directly identify areas in which the two binding sites differ, and explore ideas on how to modify the ligand. According to the spokesperson, researchers can also test new ideas on the cloud platform by sketching and docking the new compounds into the target structure.

Additionally, the platform enables both expert and non-expert users to perform tasks such as binding-site comparisons and in-situ idea generation, and retrieve digested information from structures relevant to the project.

Therefore, according to Discngine, the early steps of an SBDD project can be cut down to hours, if not minutes, instead of days.

“Cloud computing will play an ever increasing role in pharmaceutical research,” ​commented Eric Le Roux, CEO of Discngine.

The company began the development of 3decisions in 2016 in collaboration with AbbVie and, after initial sales as an on-premises version with another customer, Lundbeck will be the first pharma company to use 3decision via the cloud.

The platform, which is offered on a monthly subscription, became commercially available in 2018 and received the BioIT World Innovative Practices Award in April 2019.

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