AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Anoctamin-1

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused 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

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.

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