Focused On-demand Library for Transmembrane protease serine 2

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O15393

UPID:

TMPS2_HUMAN

Alternative names:

Serine protease 10

Alternative UPACC:

O15393; A8K6Z8; B2R8E5; B7Z459; D3DSJ2; F8WES1; Q6GTK7; Q9BXX1

Background:

Transmembrane protease serine 2 (TMPRSS2), also known as Serine protease 10, is a plasma membrane-anchored serine protease that cleaves at arginine residues. It plays a crucial role in the normal physiological function of the prostate by participating in proteolytic cascades. TMPRSS2 is involved in the activation of several substrates, including pro-hepatocyte growth factor and the protease activated receptor-2, contributing to extracellular matrix disruption and metastasis of prostate cancer cells.

Therapeutic significance:

Understanding the role of Transmembrane protease serine 2 could open doors to potential therapeutic strategies. Its involvement in facilitating human coronaviruses SARS-CoV and SARS-CoV-2 infections highlights its significance in viral pathogenesis, suggesting TMPRSS2 as a potential target for antiviral therapies.