Focused On-demand Library for Protein S100-A1

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

P23297

UPID:

S10A1_HUMAN

Alternative names:

S-100 protein alpha chain; S-100 protein subunit alpha; S100 calcium-binding protein A1

Alternative UPACC:

P23297; B2R5D9; Q5T7Y3

Background:

Protein S100-A1, also known as S-100 protein alpha chain, plays a pivotal role in Ca(2+) homeostasis, chondrocyte biology, and cardiomyocyte regulation. It binds calcium in response to increased intracellular Ca(2+) levels, undergoing conformational changes that modulate the activity of target proteins. This protein is integral to a network in cardiomyocytes that controls sarcoplasmic reticulum Ca(2+) cycling and mitochondrial function, interacting with key components such as RYR1, RYR2, ATP2A2, and mitochondrial F1-ATPase.

Therapeutic significance:

Understanding the role of Protein S100-A1 could open doors to potential therapeutic strategies.