AI-ACCELERATED DRUG DISCOVERY

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

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.

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.

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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.

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