AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for CD2-associated protein

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

Q9Y5K6

UPID:

CD2AP_HUMAN

Alternative names:

Adapter protein CMS; Cas ligand with multiple SH3 domains

Alternative UPACC:

Q9Y5K6; A6NL34; Q5VYA3; Q9UG97

Background:

CD2-associated protein, also known as Adapter protein CMS and Cas ligand with multiple SH3 domains, plays a pivotal role in cellular functions. It acts as an adapter between membrane proteins and the actin cytoskeleton, influencing cellular processes such as receptor turnover, cytoskeletal polarity, and cytokinesis. Its involvement in the formation of epithelial cell junctions and anchoring the podocyte slit diaphragm to the actin cytoskeleton in renal glomerulus underscores its critical role in cellular integrity and function.

Therapeutic significance:

The association of CD2-associated protein with Focal segmental glomerulosclerosis 3, a renal pathology leading to end-stage renal disease, highlights its therapeutic potential. Understanding the role of CD2-associated protein could open doors to potential therapeutic strategies, offering hope for interventions that could mitigate or reverse the progression of this debilitating disease.

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