Focused On-demand Library for Inactive heparanase-2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 utilise our cutting-edge, exclusive workflow to develop focused 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q8WWQ2

UPID:

HPSE2_HUMAN

Alternative names:

Alternative UPACC:

Q8WWQ2; Q5VUH4; Q5VUH5; Q5VUH6; Q8WWQ1; Q9HB37; Q9HB38; Q9HB39

Background:

Inactive heparanase-2, encoded by the gene with accession number Q8WWQ2, is a protein that binds heparin and heparan sulfate with high affinity. Despite its name, it lacks heparanase activity and instead plays a role in inhibiting HPSE by competing for its substrates. This unique function distinguishes it from other proteins within its family.

Therapeutic significance:

The protein's involvement in Urofacial syndrome 1, a rare autosomal recessive disorder, underscores its clinical importance. Understanding the role of Inactive heparanase-2 could open doors to potential therapeutic strategies for this condition, which leads to significant kidney damage and renal failure due to urinary complications.