Focused On-demand Library for Anoctamin-1

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised 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

Q5XXA6

UPID:

ANO1_HUMAN

Alternative names:

Discovered on gastrointestinal stromal tumors protein 1; Oral cancer overexpressed protein 2; Transmembrane protein 16A; Tumor-amplified and overexpressed sequence 2

Alternative UPACC:

Q5XXA6; A0A2H4Y9B2; A8KAM3; E9PNA7; Q8IYY8; Q8N7V3

Background:

Anoctamin-1, known by alternative names such as Discovered on gastrointestinal stromal tumors protein 1 and Transmembrane protein 16A, functions as a calcium-activated chloride channel (CaCC). It plays a pivotal role in various physiological processes including transepithelial anion transport, smooth muscle contraction, and mucus secretion in airways and intestine. Its activity is essential for the normal functioning of interstitial cells of Cajal in gastrointestinal smooth muscles and for CFTR activation, contributing to chloride conductance in airway epithelial cells.

Therapeutic significance:

Anoctamin-1's involvement in Intestinal dysmotility syndrome, a disorder characterized by impaired intestinal peristalsis and developmental delay, underscores its potential as a therapeutic target. Understanding the role of Anoctamin-1 could open doors to potential therapeutic strategies for treating this autosomal recessive disorder.