Focused On-demand Library for C-X-C chemokine receptor type 4

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P61073

UPID:

CXCR4_HUMAN

Alternative names:

FB22; Fusin; HM89; LCR1; Leukocyte-derived seven transmembrane domain receptor; Lipopolysaccharide-associated protein 3; NPYRL; Stromal cell-derived factor 1 receptor

Alternative UPACC:

P61073; B2R5N0; O60835; P30991; P56438; Q53S69; Q9BXA0; Q9UKN2

Background:

C-X-C chemokine receptor type 4 (CXCR4), also known by alternative names such as Fusin and Stromal cell-derived factor 1 receptor, plays a pivotal role in various physiological processes. It functions as a receptor for the chemokine CXCL12/SDF-1, facilitating signal transduction that enhances intracellular calcium levels and MAPK activation. CXCR4 is involved in cell migration, hematopoiesis, cardiac development, and CNS functions, including hippocampal neuron survival. It also acts as a coreceptor for HIV-1 and HIV-2, mediating virus fusion and infection.

Therapeutic significance:

The involvement of CXCR4 in WHIM syndrome 1, characterized by neutropenia and hypogammaglobulinemia, underscores its therapeutic significance. Targeting CXCR4 could offer novel treatment avenues for managing WHIM syndrome and potentially other conditions linked to CXCR4 dysfunction. Understanding the role of CXCR4 could open doors to potential therapeutic strategies.