Focused On-demand Library for Discoidin domain-containing receptor 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q16832

UPID:

DDR2_HUMAN

Alternative names:

CD167 antigen-like family member B; Discoidin domain-containing receptor tyrosine kinase 2; Neurotrophic tyrosine kinase, receptor-related 3; Receptor protein-tyrosine kinase TKT; Tyrosine-protein kinase TYRO10

Alternative UPACC:

Q16832; Q7Z730

Background:

Discoidin domain-containing receptor 2 (DDR2) is a pivotal tyrosine kinase that plays a crucial role in tissue remodeling, acting as a receptor for fibrillar collagen. It is instrumental in cell differentiation, extracellular matrix remodeling, cell migration, and proliferation, essential for normal bone development and wound healing. DDR2's activation of MAP kinases and the transcription factor RUNX2 facilitates osteoblast differentiation and chondrocyte maturation.

Therapeutic significance:

DDR2 is linked to diseases such as Spondyloepimetaphyseal dysplasia, short limb-hand type, and Warburg-Cinotti syndrome, characterized by bone and skin abnormalities. Understanding DDR2's role could lead to novel therapeutic strategies for these conditions, emphasizing its importance in bone development and disease.