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

Focused On-demand Libraries - Receptor.AI 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 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.


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


 

Fig. 1. The screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
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:
The C-X-C chemokine receptor type 4 (CXCR4) is integral to multiple biological functions, including immune response, wound healing, and neural development. It binds to CXCL12/SDF-1, triggering calcium ion influx and MAPK pathway activation. CXCR4's role extends to aiding in vascularization of the gastrointestinal tract and cerebellar development. It is also crucial in the body's defense mechanism as a receptor for bacterial LPS and a coreceptor for HIV-1 and HIV-2, facilitating viral entry.

THERAPEUTIC SIGNIFICANCE:
Given CXCR4's association with WHIM syndrome 1, a disease marked by severe immunological defects, targeting this receptor presents a promising therapeutic strategy. The receptor's broad involvement in disease mechanisms highlights its potential as a target for innovative treatments aimed at modulating immune responses and treating viral infections. Exploring CXCR4's functions further could lead to groundbreaking therapies.

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