AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Nck-associated protein 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.

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.

We employ our advanced, specialised process to create targeted 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.

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

Q9Y2A7

UPID:

NCKP1_HUMAN

Alternative names:

Membrane-associated protein HEM-2; p125Nap1

Alternative UPACC:

Q9Y2A7; O60329; Q53QN5; Q53S94; Q53Y35

Background:

Nck-associated protein 1, also known as Membrane-associated protein HEM-2 or p125Nap1, plays a crucial role in cellular dynamics. It is integral to the WAVE complex, facilitating lamellipodia formation through actin filament reorganization. This process is tightly regulated by its interaction with the Arp2/3 complex and RAC1. Additionally, it is essential for BDNF-NTRK2 endocytic trafficking and signaling from early endosomes.

Therapeutic significance:

Understanding the role of Nck-associated protein 1 could open doors to potential therapeutic strategies. Its pivotal function in actin remodeling and signal transduction underscores its potential as a target in diseases where these processes are dysregulated.

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