Focused On-demand Library for Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 3

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.

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.

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

Q96P47

UPID:

AGAP3_HUMAN

Alternative names:

CRAM-associated GTPase; Centaurin-gamma-3; MR1-interacting protein

Alternative UPACC:

Q96P47; B3KNZ8; E9PAL8; Q59EN0; Q96RK3

Background:

Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 3, also known as Centaurin-gamma-3, plays a crucial role in cellular processes by acting as a GTPase-activating protein for the ADP ribosylation factor family. This protein is involved in the degradation of expanded polyglutamine proteins through the ubiquitin-proteasome pathway, highlighting its importance in maintaining cellular homeostasis.

Therapeutic significance:

Understanding the role of Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 3 could open doors to potential therapeutic strategies. Its involvement in protein degradation pathways suggests a pivotal role in preventing protein aggregation disorders.