Focused On-demand Library for Adenylate kinase isoenzyme 6

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9Y3D8

UPID:

KAD6_HUMAN

Alternative names:

Adrenal gland protein AD-004; Coilin-interacting nuclear ATPase protein; Dual activity adenylate kinase/ATPase

Alternative UPACC:

Q9Y3D8; A8MSZ6; Q5F2S9

Background:

Adenylate kinase isoenzyme 6, known by alternative names such as Adrenal gland protein AD-004, Coilin-interacting nuclear ATPase protein, and Dual activity adenylate kinase/ATPase, plays a pivotal role in cellular energy metabolism. It facilitates the reversible transfer of phosphate groups among nucleoside triphosphates and monophosphates, with a preference for AMP, dAMP, CMP, and dCMP as substrates. Its ability to utilize various nucleoside triphosphates as phosphate donors, especially CTP, underscores its versatility in nuclear energy homeostasis and possibly in Cajal body formation.

Therapeutic significance:

Understanding the role of Adenylate kinase isoenzyme 6 could open doors to potential therapeutic strategies.