Focused On-demand Library for Vacuolar protein sorting-associated protein 4B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

O75351

UPID:

VPS4B_HUMAN

Alternative names:

Cell migration-inducing gene 1 protein; Suppressor of K(+) transport growth defect 1

Alternative UPACC:

O75351; Q69HW4; Q9GZS7

Background:

Vacuolar protein sorting-associated protein 4B (VPS4B) plays a crucial role in the endosomal multivesicular bodies (MVB) pathway, facilitating the ATP-dependent disassembly of ESCRT-III assemblies. This process is essential for the degradation of membrane proteins and the release of exosomes, carrying proteins like SDCBP and CD63. VPS4B's involvement extends to membrane fission events critical in cytokinesis and enveloped virus budding, including HIV-1.

Therapeutic significance:

Understanding the role of Vacuolar protein sorting-associated protein 4B could open doors to potential therapeutic strategies.