AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Kallikrein-1

Available from Reaxense
Predicted by Alphafold

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P06870

UPID:

KLK1_HUMAN

Alternative names:

Kidney/pancreas/salivary gland kallikrein; Tissue kallikrein

Alternative UPACC:

P06870; Q66US9; Q86U61; Q8TCV8; Q9BS53; Q9NQU4; Q9UD19; Q9UMJ1

Background:

Kallikrein-1, also known as tissue kallikrein, plays a pivotal role in physiological processes by cleaving Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin. This action is crucial in the regulation of blood pressure, inflammation, and pain. Additionally, it has a unique function in combating microbial infections by cleaving Neisseria meningitidis NHBA in saliva, a key factor in the body's defense against this pathogen.

Therapeutic significance:

Understanding the role of Kallikrein-1 could open doors to potential therapeutic strategies. Its involvement in blood pressure regulation and inflammatory responses, coupled with its antimicrobial activity, positions it as a target for developing treatments for hypertension, inflammatory diseases, and infections.

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