AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Plasma membrane calcium-transporting ATPase 4

Available from Reaxense
Predicted by Alphafold

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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P23634

UPID:

AT2B4_HUMAN

Alternative names:

Matrix-remodeling-associated protein 1; Plasma membrane calcium ATPase isoform 4; Plasma membrane calcium pump isoform 4

Alternative UPACC:

P23634; B1APW5; B1APW6; Q13450; Q13452; Q13455; Q16817; Q7Z3S1

Background:

Plasma membrane calcium-transporting ATPase 4, also known as Matrix-remodeling-associated protein 1, plays a crucial role in cellular processes by regulating calcium homeostasis. It is a calcium/calmodulin-regulated and magnesium-dependent enzyme, facilitating the hydrolysis of ATP coupled with calcium transport out of the cell. This protein is vital for maintaining sperm motility, suggesting its importance in reproductive biology.

Therapeutic significance:

Understanding the role of Plasma membrane calcium-transporting ATPase 4 could open doors to potential therapeutic strategies. Its pivotal function in calcium homeostasis and sperm motility highlights its potential as a target in treating infertility and other calcium-related disorders.

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