Focused On-demand Library for Keratin, type I cytoskeletal 18

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P05783

UPID:

K1C18_HUMAN

Alternative names:

Cell proliferation-inducing gene 46 protein; Cytokeratin-18; Keratin-18

Alternative UPACC:

P05783; Q53G38; Q5U0N8; Q9BW26

Background:

Keratin, type I cytoskeletal 18, also known as Cytokeratin-18 or Cell proliferation-inducing gene 46 protein, plays a pivotal role in cellular functions. It is involved in the uptake of thrombin-antithrombin complexes by hepatic cells, filament reorganization upon phosphorylation, delivery of mutated CFTR to the plasma membrane, and, alongside KRT8, in interleukin-6 mediated barrier protection.

Therapeutic significance:

Keratin, type I cytoskeletal 18's involvement in Cirrhosis, a severe liver disease characterized by liver-cell swelling, pericellular fibrosis, and copper deposits, underscores its therapeutic potential. Understanding its role could lead to novel strategies for managing Cirrhosis, emphasizing the importance of targeted research in uncovering new treatment avenues.