AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for MAP kinase-activating death domain protein

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8WXG6

UPID:

MADD_HUMAN

Alternative names:

Differentially expressed in normal and neoplastic cells; Insulinoma glucagonoma clone 20; Rab3 GDP/GTP exchange factor; Rab3 GDP/GTP exchange protein

Alternative UPACC:

Q8WXG6; A8K8S7; B5MEE5; D3DQR4; O15065; O15293; Q15732; Q15741; Q8IWD7; Q8WXG3; Q8WXG4; Q8WXG5; Q8WZ63

Background:

The MAP kinase-activating death domain protein, also known as Rab3 GDP/GTP exchange factor, plays a pivotal role in cellular processes. It regulates small GTPases of the Rab family, crucial for synaptic vesicle exocytosis and vesicle secretion. This protein is involved in synaptic vesicle formation, trafficking at the neuromuscular junction, and up-regulating synaptic exocytosis in central synapses. It also mediates TNFA-mediated activation of the MAPK pathway, including ERK1/2, and may link TNFRSF1A with MAP kinase activation.

Therapeutic significance:

Linked to DEEAH syndrome and a neurodevelopmental disorder with dysmorphic facies, impaired speech, and hypotonia, understanding the role of MAP kinase-activating death domain protein could open doors to potential therapeutic strategies.

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