Focused On-demand Library for p53 apoptosis effector related to PMP-22

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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.

Our top-notch dedicated system is used to design specialised 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

Q96FX8

UPID:

PERP_HUMAN

Alternative names:

Keratinocyte-associated protein 1; P53-induced protein PIGPC1; Transmembrane protein THW

Alternative UPACC:

Q96FX8; B2RB73; E1P590; Q8IWS3; Q8N1J6; Q8NC16; Q9H1C5; Q9H230

Background:

The p53 apoptosis effector related to PMP-22, also known as Keratinocyte-associated protein 1, P53-induced protein PIGPC1, and Transmembrane protein THW, plays a crucial role in maintaining stratified epithelial integrity. It is a component of intercellular desmosome junctions, promoting desmosome assembly and cell-cell adhesion. Additionally, it serves as an effector in the TP53-dependent apoptotic pathway, highlighting its multifaceted role in cellular integrity and apoptosis.

Therapeutic significance:

Linked to Erythrokeratodermia variabilis et progressiva 7 and Olmsted syndrome 2, this protein's involvement in skin disorders underscores its therapeutic potential. Understanding the role of p53 apoptosis effector related to PMP-22 could open doors to potential therapeutic strategies for these genodermatoses, offering hope for targeted treatments.