Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.
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 use our state-of-the-art dedicated workflow for designing focused 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.
Key features that set our library apart include:
partner
Reaxense
upacc
P20339
UPID:
RAB5A_HUMAN
Alternative names:
-
Alternative UPACC:
P20339; B4DJA5; Q6FI44
Background:
Ras-related protein Rab-5A plays a pivotal role in cellular processes, including membrane trafficking and filopodia extension. It cycles between active GTP-bound and inactive GDP-bound states, engaging with effector proteins to regulate vesicle formation, movement, tethering, and fusion. Essential for early endosome fusion and exosomal release of key molecules, Rab-5A's function is crucial for maintaining cellular homeostasis.
Therapeutic significance:
Understanding the role of Ras-related protein Rab-5A could open doors to potential therapeutic strategies.