Focused On-demand Library for Plasma kallikrein

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.

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.

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.

We employ our advanced, specialised process to create 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.

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

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.