Focused On-demand Library for Ras-related protein Rab-1B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9H0U4

UPID:

RAB1B_HUMAN

Alternative names:

Alternative UPACC:

Q9H0U4; A8K7S1

Background:

Ras-related protein Rab-1B is a pivotal regulator of intracellular membrane trafficking, influencing the formation, movement, and fusion of transport vesicles. It operates by cycling between an inactive GDP-bound form and an active GTP-bound form, which recruits various effectors for vesicle dynamics. This protein is instrumental in autophagic vacuole development at the endoplasmic reticulum and modulates transport between the endoplasmic reticulum and Golgi compartments.

Therapeutic significance:

Understanding the role of Ras-related protein Rab-1B could open doors to potential therapeutic strategies. Its involvement in critical cellular processes such as autophagy and vesicular transport highlights its potential as a target for modulating these pathways in disease contexts.