AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein phosphatase 1A

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

P35813

UPID:

PPM1A_HUMAN

Alternative names:

Protein phosphatase 2C isoform alpha; Protein phosphatase IA

Alternative UPACC:

P35813; B5BU11; J3KNM0; O75551

Background:

Protein phosphatase 1A, also known as Protein phosphatase 2C isoform alpha and Protein phosphatase IA, plays a pivotal role in cellular processes. It exhibits broad specificity, crucially regulating TGF-beta signaling by dephosphorylating SMAD2 and SMAD3. This action results in their dissociation from SMAD4, leading to the termination of TGF-beta-mediated signaling. Additionally, it dephosphorylates PRKAA1 and PRKAA2 and is instrumental in ending TNF-alpha-mediated NF-kappa-B activation by inactivating IKBKB/IKKB.

Therapeutic significance:

Understanding the role of Protein phosphatase 1A could open doors to potential therapeutic strategies.

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