Focused On-demand Library for Tyrosine-protein kinase BTK

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.

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 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q06187

UPID:

BTK_HUMAN

Alternative names:

Agammaglobulinemia tyrosine kinase; B-cell progenitor kinase; Bruton tyrosine kinase

Alternative UPACC:

Q06187; B2RAW1; Q32ML5

Background:

Tyrosine-protein kinase BTK, also known as Bruton tyrosine kinase, plays a pivotal role in B lymphocyte development, differentiation, and signaling. It is essential for the activation of B-cells upon antigen recognition, facilitating the phosphorylation of PLCG2 and the activation of the protein kinase C family, crucial for immune response. BTK's involvement extends to the Toll-like receptors pathway, highlighting its significance in both innate and adaptive immunity.

Therapeutic significance:

BTK's dysfunction is linked to X-linked agammaglobulinemia and growth hormone deficiency with agammaglobulinemia, diseases characterized by immunodeficiency and recurrent infections. Understanding BTK's role could pave the way for innovative treatments, including targeted therapies that correct its signaling pathways, offering hope for patients with these debilitating conditions.