AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Sarcoplasmic/endoplasmic reticulum calcium ATPase 3

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q93084

UPID:

AT2A3_HUMAN

Alternative names:

Calcium pump 3

Alternative UPACC:

Q93084; A8MZG0; D3DTJ8; O60900; O60901; O75501; O75502; Q16115; Q6JHX1; Q8TEX5; Q8TEX6

Background:

Sarcoplasmic/endoplasmic reticulum calcium ATPase 3, also known as Calcium pump 3, is a magnesium-dependent enzyme crucial for the transport of calcium ions from the cytosol into the sarcoplasmic/endoplasmic reticulum lumen. This process is vital for calcium sequestration involved in muscular excitation/contraction, highlighting its significant role in muscle physiology.

Therapeutic significance:

Understanding the role of Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 could open doors to potential therapeutic strategies. Its pivotal function in calcium ion transport and muscle contraction underscores its potential as a target in treating muscle-related disorders.

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