Focused On-demand Library for ATP-binding cassette sub-family B member 5

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.

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.

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.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q2M3G0

UPID:

ABCB5_HUMAN

Alternative names:

ABCB5 P-gp; P-glycoprotein ABCB5

Alternative UPACC:

Q2M3G0; A4D131; A7BKA4; B5MD19; B7WPL1; F8QQP8; F8QQP9; J3KQ04; Q2M3I5; Q5I5Q7; Q5I5Q8; Q6KG50; Q6XFQ5; Q8IXA1

Background:

ATP-binding cassette sub-family B member 5 (ABCB5) functions as an energy-dependent efflux transporter, crucial for reducing drug accumulation in multidrug-resistant cells. Notably, ABCB5 is specifically present in limbal stem cells, playing a pivotal role in corneal development and repair. This protein, also known as ABCB5 P-gp or P-glycoprotein ABCB5, is integral to cellular processes.

Therapeutic significance:

Understanding the role of ATP-binding cassette sub-family B member 5 could open doors to potential therapeutic strategies, especially in combating drug resistance and enhancing corneal repair.