Focused On-demand Library for Transient receptor potential cation channel subfamily M member 7

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q96QT4

UPID:

TRPM7_HUMAN

Alternative names:

Channel-kinase 1; Long transient receptor potential channel 7

Alternative UPACC:

Q96QT4; Q6ZMF5; Q86VJ4; Q8NBW2; Q9BXB2; Q9NXQ2

Background:

Transient receptor potential cation channel subfamily M member 7 (TRPM7) is a unique protein that functions as both an essential ion channel and a serine/threonine-protein kinase. It is permeable to divalent cations, notably calcium and magnesium, playing a pivotal role in magnesium ion homeostasis and the regulation of anoxic neuronal cell death. TRPM7's kinase activity is crucial for its channel function, and it is involved in adjusting plasma membrane divalent cation fluxes based on the cell's metabolic state.

Therapeutic significance:

TRPM7's involvement in neurodegenerative disorders, specifically the Amyotrophic lateral sclerosis-parkinsonism/dementia complex 1, highlights its potential as a therapeutic target. Understanding the role of TRPM7 could open doors to potential therapeutic strategies for these debilitating conditions.