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:
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.