Focused On-demand Library for Anoctamin-1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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.


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


 

Fig. 1. The screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
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:
The protein Anoctamin-1, also referred to as Oral cancer overexpressed protein 2 and Tumor-amplified and overexpressed sequence 2, is a crucial calcium-activated chloride channel (CaCC). It is involved in key biological functions such as anion transport across epithelia, contraction of smooth muscles, and development of tracheal cartilage. Anoctamin-1 enhances endoplasmic reticulum Ca(2+) store release and is vital for basal and stimulated mucus secretion, playing a significant role in airway and intestinal health.

THERAPEUTIC SIGNIFICANCE:
Given Anoctamin-1's critical role in Intestinal dysmotility syndrome, marked by recurrent episodes of hemorrhagic diarrhea and developmental delays, it represents a promising target for drug discovery. Exploring Anoctamin-1's functions and mechanisms offers a pathway to innovative treatments for this and potentially other related disorders.

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