Focused On-demand Library for C-C motif chemokine 4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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 top-notch dedicated system is used to design specialised 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:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P13236

UPID:

CCL4_HUMAN

Alternative names:

G-26 T-lymphocyte-secreted protein; HC21; Lymphocyte activation gene 1 protein; MIP-1-beta(1-69); Macrophage inflammatory protein 1-beta; PAT 744; Protein H400; SIS-gamma; Small-inducible cytokine A4; T-cell activation protein 2

Alternative UPACC:

P13236; P22617; Q13704; Q3SXL8; Q6FGI8

Background:

C-C motif chemokine 4, also known as MIP-1-beta, plays a pivotal role in immune responses. It is recognized for its inflammatory and chemokinetic properties, binding to CCR5, a critical receptor in HIV infection pathways. This protein, secreted by CD8+ T-cells, is a key HIV-suppressive factor, capable of inhibiting various strains of HIV-1, HIV-2, and SIV through its recombinant form. MIP-1-beta's processed variant retains the ability to modulate CCR5 surface expression and block HIV-1 entry in T-cells.

Therapeutic significance:

Understanding the role of C-C motif chemokine 4 could open doors to potential therapeutic strategies, particularly in the context of HIV infection and immune modulation.