AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calcium-transporting ATPase type 2C member 1

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P98194

UPID:

AT2C1_HUMAN

Alternative names:

ATP-dependent Ca(2+) pump PMR1; Ca(2+)/Mn(2+)-ATPase 2C1; Secretory pathway Ca(2+)-transporting ATPase type 1

Alternative UPACC:

P98194; B2RAT7; B4DSW3; B7Z3X9; G3XAH8; G8JLN9; O76005; Q86V72; Q86V73; Q8N6V1; Q8NCJ7

Background:

Calcium-transporting ATPase type 2C member 1, also known as ATP-dependent Ca(2+) pump PMR1, plays a crucial role in maintaining Ca(2+) homeostasis in the trans-Golgi compartment. It functions by transporting Ca(2+) and Mn(2+) ions from the cytoplasm to the lumen of the Golgi apparatus, a process essential for the proper sorting and trafficking of newly synthesized proteins. This protein's activity is pivotal in keratinocyte differentiation, epidermis integrity, and neural polarity.

Therapeutic significance:

Mutations in this protein are linked to Hailey-Hailey disease, an autosomal dominant disorder characterized by blistering skin due to impaired keratinocyte adhesion. Understanding the role of Calcium-transporting ATPase type 2C member 1 could lead to targeted therapies for this debilitating condition.

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