Focused On-demand Library for MHC class II transactivator

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P33076

UPID:

C2TA_HUMAN

Alternative names:

Alternative UPACC:

P33076; A0N0N9; D3DUG0; E9PFE0; Q29675; Q8SNB8; Q96KL4

Background:

The MHC class II transactivator (CIITA) plays a pivotal role in the immune system, regulating the expression of MHC class II genes. It functions as a master control factor, activating transcription through protein-protein interactions and modifying proteins that bind to the MHC class II promoter. CIITA also enhances MHC class I transcription and exhibits antiviral activity against pathogens like Ebola virus and SARS-CoV-2.

Therapeutic significance:

CIITA's dysfunction is linked to Bare lymphocyte syndrome 2, a severe immunodeficiency disease marked by heightened susceptibility to infections. Understanding CIITA's role could lead to novel therapeutic strategies for enhancing immune responses and combating viral diseases.