Focused On-demand Library for Plasma kallikrein

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P03952

UPID:

KLKB1_HUMAN

Alternative names:

Fletcher factor; Kininogenin; Plasma prekallikrein

Alternative UPACC:

P03952; A6NH96; B2R8H9; Q17RE8; Q17RE9; Q4W5C3

Background:

Plasma kallikrein, also known as Fletcher factor, plays a pivotal role in blood coagulation and inflammation. This enzyme, identified by its UPACC P03952, is crucial for cleaving Lys-Arg and Arg-Ser bonds, activating factor XII, and releasing bradykinin from HMW kininogen. Its involvement extends to the renin-angiotensin system, converting prorenin into renin, showcasing its multifaceted biological functions.

Therapeutic significance:

Prekallikrein deficiency, an autosomal recessive condition linked to this protein, highlights its clinical importance. The condition, characterized by a clotting defect, underscores the therapeutic potential of targeting plasma kallikrein. Understanding its role could lead to innovative treatments for clotting disorders, offering hope for patients with this and potentially other related conditions.