AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Trefoil factor 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P04155

UPID:

TFF1_HUMAN

Alternative names:

Breast cancer estrogen-inducible protein; PNR-2; Polypeptide P1.A; Protein pS2

Alternative UPACC:

P04155

Background:

Trefoil factor 1, also known by alternative names such as Breast cancer estrogen-inducible protein, PNR-2, Polypeptide P1.A, and Protein pS2, plays a crucial role in gastrointestinal health. It acts as a stabilizer of the mucous gel overlying the gastrointestinal mucosa, providing a physical barrier against various noxious agents. Additionally, it may inhibit the growth of calcium oxalate crystals in urine, showcasing its multifunctional biological significance.

Therapeutic significance:

Understanding the role of Trefoil factor 1 could open doors to potential therapeutic strategies. Its ability to maintain gastrointestinal integrity and potentially prevent kidney stone formation highlights its therapeutic potential in managing gastrointestinal disorders and urinary system health.

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