AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Homeobox protein Nkx-2.5

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P52952

UPID:

NKX25_HUMAN

Alternative names:

Cardiac-specific homeobox; Homeobox protein CSX; Homeobox protein NK-2 homolog E

Alternative UPACC:

P52952; A8K3K0; B4DNB6; E9PBU6

Background:

Homeobox protein Nkx-2.5, also known as cardiac-specific homeobox, plays a pivotal role in heart and spleen development. It acts as a transcriptional activator of NPPA/ANF in cooperation with GATA4 and may modulate expression of NPPA/ANF in the atrioventricular canal. This protein binds to the core DNA motif of NPPA promoter and is essential for spleen development alongside PBX1, through mechanisms involving CDKN2B repression.

Therapeutic significance:

Given its crucial role in the development of the heart, Homeobox protein Nkx-2.5 is linked to several congenital heart defects, including Atrial septal defect 7, Tetralogy of Fallot, and Hypoplastic left heart syndrome 2. Understanding the role of Homeobox protein Nkx-2.5 could open doors to potential therapeutic strategies for these conditions.

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