AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein transport protein Sec24D

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 use our state-of-the-art dedicated workflow for designing focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast 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

O94855

UPID:

SC24D_HUMAN

Alternative names:

SEC24-related protein D

Alternative UPACC:

O94855; Q8IYI7

Background:

Protein transport protein Sec24D, also known as SEC24-related protein D, is a crucial component of the coat protein complex II (COPII). This complex is instrumental in the formation of transport vesicles from the endoplasmic reticulum (ER), facilitating the physical deformation of the ER membrane into vesicles and the selection of cargo molecules for transport to the Golgi complex. Sec24D plays a pivotal role in cargo selection within the COPII complex, showing specificity for GPI-anchored proteins and IxM motif-containing cargos like SNAREs GOSR2 and STX5.

Therapeutic significance:

Given its involvement in Cole-Carpenter syndrome 2, a disorder characterized by severe bone fragility and craniosynostosis, understanding the role of Protein transport protein Sec24D could open doors to potential therapeutic strategies. Its specific function in cargo selection suggests a targeted approach in treating the syndrome's underlying cellular transport issues.

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