AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

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.

Our high-tech, dedicated method is applied to construct targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across 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.

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