AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calcium uptake protein 1, mitochondrial

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

Q9BPX6

UPID:

MICU1_HUMAN

Alternative names:

Atopy-related autoantigen CALC; Calcium-binding atopy-related autoantigen 1

Alternative UPACC:

Q9BPX6; A8MV96; B3KN20; B4DJH9; B4DPI1; B5MBY3; D3YTJ3; O75785; Q9H9N6; Q9UFX0

Background:

Calcium uptake protein 1, mitochondrial, also known as MICU1, plays a pivotal role in regulating the mitochondrial calcium uniporter (MCU). It acts as a gatekeeper, modulating MCU activity in response to cytoplasmic calcium levels. MICU1's ability to sense calcium through its EF-hand domains enables it to either stimulate or inhibit mitochondrial calcium uptake, crucial for cellular energy production and signaling.

Therapeutic significance:

The involvement of MICU1 in Myopathy with extrapyramidal signs, a disorder characterized by muscle weakness and involuntary movements, underscores its therapeutic potential. Targeting MICU1's regulatory mechanism could lead to innovative treatments for this and related mitochondrial dysfunction diseases.

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