Focused On-demand Library for Actin, aortic smooth muscle

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

We employ our advanced, specialised process to create targeted 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.

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

P62736

UPID:

ACTA_HUMAN

Alternative names:

Alpha-actin-2; Cell growth-inhibiting gene 46 protein

Alternative UPACC:

P62736; B2R8A4; P03996; P04108; Q6FI19

Background:

Actin, aortic smooth muscle, also known as Alpha-actin-2 and Cell growth-inhibiting gene 46 protein, plays a pivotal role in cell motility and is universally present in eukaryotic cells. Its involvement in various cellular functions underscores its importance in maintaining cellular integrity and function.

Therapeutic significance:

Actin, aortic smooth muscle, is implicated in diseases such as Aortic aneurysm, familial thoracic 6, Moyamoya disease 5, and Multisystemic smooth muscle dysfunction syndrome. These associations highlight the protein's critical role in vascular health and underscore the potential for targeted therapies to address these debilitating conditions.