Focused On-demand Library for GTPase KRas

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.

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.

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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.