Focused On-demand Library for Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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 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

O14983

UPID:

AT2A1_HUMAN

Alternative names:

Calcium pump 1; Calcium-transporting ATPase sarcoplasmic reticulum type, fast twitch skeletal muscle isoform; Endoplasmic reticulum class 1/2 Ca(2+) ATPase

Alternative UPACC:

O14983; A8K5J9; B3KY17; O14984

Background:

Sarcoplasmic/endoplasmic reticulum calcium ATPase 1, also known as Calcium pump 1, plays a pivotal role in striated muscle function. It acts as the principal Ca(2+) ATPase, facilitating the reuptake of cytosolic Ca(2+) into the sarcoplasmic reticulum, a process critical for muscle relaxation. This protein's activity is essential for the rapid cycling of calcium ions during muscle contraction and relaxation.

Therapeutic significance:

Linked to Brody disease, a muscular disorder characterized by exercise-induced stiffness and cramps, understanding the function of Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 could pave the way for innovative treatments. Targeting this protein's pathway offers a promising approach to ameliorate symptoms and improve quality of life for affected individuals.