AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 utilise our cutting-edge, exclusive workflow to develop focused 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

Q9UPQ3

UPID:

AGAP1_HUMAN

Alternative names:

Centaurin-gamma-2; GTP-binding and GTPase-activating protein 1

Alternative UPACC:

Q9UPQ3; B2RTX7; Q541S5; Q6P9D7; Q9NV93

Background:

Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 1, also known as Centaurin-gamma-2 or GTP-binding and GTPase-activating protein 1, plays a pivotal role in cellular processes. It acts as a GTPase-activating protein for ARF1 and ARF5, directly regulating the AP-3-dependent trafficking within the endosomal-lysosomal system.

Therapeutic significance:

Understanding the role of Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 1 could open doors to potential therapeutic strategies.

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