Focused On-demand Library for SH3 and PX domain-containing protein 2B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

Our high-tech, dedicated method is applied to construct 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.

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

A1X283

UPID:

SPD2B_HUMAN

Alternative names:

Adapter protein HOFI; Factor for adipocyte differentiation 49; Tyrosine kinase substrate with four SH3 domains

Alternative UPACC:

A1X283; B6F0V2; Q9P2Q1

Background:

SH3 and PX domain-containing protein 2B, also known as Adapter protein HOFI, Factor for adipocyte differentiation 49, and Tyrosine kinase substrate with four SH3 domains, plays a pivotal role in cellular processes. It is involved in invadopodia and podosome formation, extracellular matrix degradation, and acts as an organizer for reactive oxygen species generation and localization. Its function is crucial in mitotic clonal expansion during the early stages of adipocyte differentiation.

Therapeutic significance:

The protein's association with Frank-Ter Haar syndrome, characterized by skeletal and facial abnormalities, underscores its clinical relevance. Understanding the role of SH3 and PX domain-containing protein 2B could open doors to potential therapeutic strategies for managing this syndrome and related disorders.