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

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P62820

UPID:

RAB1A_HUMAN

Alternative names:

YPT1-related protein

Alternative UPACC:

P62820; P11476; Q6FIE7; Q96N61; Q9Y3T2

Background:

Ras-related protein Rab-1A, also known as YPT1-related protein, is a pivotal regulator of intracellular membrane trafficking. It orchestrates the journey of transport vesicles from their formation to their fusion with membranes. This protein transitions between an inactive GDP-bound form and an active GTP-bound form, recruiting various effectors for vesicle formation, movement, tethering, and fusion. Rab-1A is instrumental in directing vesicular protein transport from the endoplasmic reticulum to the Golgi and subsequently to the cell surface, influencing IL-8 and growth hormone secretion, Golgi morphology, CASR membrane presence, cell adhesion, migration, autophagosome assembly, and defense against pathogens.

Therapeutic significance:

Understanding the role of Ras-related protein Rab-1A could open doors to potential therapeutic strategies.