Focused On-demand Library for Homeobox protein Nkx-2.5

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 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.

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.