AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for GTPase HRas

Available from Reaxense
Predicted by Alphafold

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.

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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P01112

UPID:

RASH_HUMAN

Alternative names:

H-Ras-1; Ha-Ras; Transforming protein p21; c-H-ras; p21ras

Alternative UPACC:

P01112; B5BUA0; Q14080; Q6FHV9; Q9BR65; Q9UCE2

Background:

GTPase HRas, known by alternative names such as H-Ras-1 and c-H-ras, plays a pivotal role in the activation of Ras protein signal transduction. This protein is integral to the conversion of GDP to GTP, influencing intrinsic GTPase activity, a critical process in cellular signaling pathways.

Therapeutic significance:

HRas is implicated in various diseases, including Costello syndrome, congenital myopathy, non-medullary thyroid cancer, bladder cancer, and Schimmelpenning-Feuerstein-Mims syndrome. These associations highlight its potential as a target for therapeutic intervention in these conditions.

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