AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Transcriptional coactivator YAP1

Available from Reaxense
Predicted by Alphafold

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.

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.

Our top-notch dedicated system is used to design specialised 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

P46937

UPID:

YAP1_HUMAN

Alternative names:

Protein yorkie homolog; Yes-associated protein YAP65 homolog

Alternative UPACC:

P46937; B4DTY1; B7ZA01; E3WEB5; E3WEB6; E9PRV2; F5H202; K0KQ18; K0KYZ8; K0L195; K0L1G3; Q7Z574; Q8IUY9

Background:

Transcriptional coactivator YAP1, also known as Protein yorkie homolog and Yes-associated protein YAP65 homolog, is a pivotal regulator in the Hippo signaling pathway. This pathway is essential for organ size control, tumor suppression, and apoptosis promotion by restricting proliferation. YAP1's role extends to tissue tension regulation and cell proliferation control in response to cell contact, highlighting its significance in cellular processes.

Therapeutic significance:

YAP1's involvement in the disease 'Coloboma, ocular, with or without hearing impairment, cleft lip/palate, and/or impaired intellectual development' underscores its potential as a therapeutic target. Understanding the role of YAP1 could open doors to potential therapeutic strategies for this autosomal dominant disease, offering hope for patients with considerable variability in symptoms.

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