Focused On-demand Library for Adenylate cyclase type 6

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O43306

UPID:

ADCY6_HUMAN

Alternative names:

ATP pyrophosphate-lyase 6; Adenylate cyclase type VI; Adenylyl cyclase 6; Ca(2+)-inhibitable adenylyl cyclase

Alternative UPACC:

O43306; Q9NR75; Q9UDB0

Background:

Adenylate cyclase type 6, also known as ATP pyrophosphate-lyase 6, plays a pivotal role in the formation of cAMP, a crucial signaling molecule, downstream of G protein-coupled receptors. This enzyme is integral in heart and vascular smooth muscle cell signaling, renal water reabsorption, and pancreatic fluid secretion. It mediates cAMP-dependent protein kinase PKA activation, influencing heart ventricular contractility and vasodilatation.

Therapeutic significance:

Given its involvement in lethal congenital contracture syndrome 8, understanding the role of Adenylate cyclase type 6 could open doors to potential therapeutic strategies. Its critical function in multiple signaling pathways highlights its potential as a target for addressing heart, kidney, and skeletal muscle disorders.