Focused On-demand Library for Heparanase

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9Y251

UPID:

HPSE_HUMAN

Alternative names:

Endo-glucoronidase; Heparanase-1

Alternative UPACC:

Q9Y251; A9JIG7; C7F7I3; C7F7I4; E9PCA9; E9PGR1; Q53GE5; Q9UL39

Background:

Heparanase, also known as Endo-glucoronidase or Heparanase-1, is a pivotal enzyme in the degradation and remodeling of the extracellular matrix (ECM). It selectively cleaves heparan sulfate proteoglycans into heparan sulfate side chains and core proteoglycans, playing a crucial role in processes such as tumor invasion, wound healing, and inflammation. Its activity is enhanced under acidic conditions, facilitating cell migration, angiogenesis, and procoagulant activities.

Therapeutic significance:

Understanding the role of Heparanase could open doors to potential therapeutic strategies. Its involvement in ECM degradation, cell migration, and angiogenesis highlights its significance in cancer metastasis and inflammatory diseases, suggesting that targeting Heparanase could offer novel approaches for treatment.