Focused On-demand Library for GTPase KRas

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 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

P01116

UPID:

RASK_HUMAN

Alternative names:

K-Ras 2; Ki-Ras; c-K-ras; c-Ki-ras

Alternative UPACC:

P01116; A8K8Z5; B0LPF9; P01118; Q96D10

Background:

GTPase KRas, known by alternative names such as K-Ras 2, Ki-Ras, c-K-ras, and c-Ki-ras, plays a pivotal role in cell proliferation. It binds GDP/GTP and has intrinsic GTPase activity, influencing oncogenic events by transcriptionally silencing tumor suppressor genes in colorectal cancer cells.

Therapeutic significance:

KRas is implicated in a range of diseases, including acute myelogenous leukemia, juvenile myelomonocytic leukemia, Noonan syndrome 3, gastric cancer, cardiofaciocutaneous syndrome 2, oculoectodermal syndrome, and Schimmelpenning-Feuerstein-Mims syndrome. Targeting KRas could revolutionize treatments for these conditions.