Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.
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.
We use our state-of-the-art dedicated workflow for designing focused 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 is unique due to several crucial aspects:
partner
Reaxense
upacc
Q38SD2
UPID:
LRRK1_HUMAN
Alternative names:
-
Alternative UPACC:
Q38SD2; Q6NVH5; Q6NYC0; Q6ZNL9; Q6ZNM9; Q96JN5; Q9H5S3
Background:
Leucine-rich repeat serine/threonine-protein kinase 1 (LRRK1) is a pivotal enzyme in the regulation of bone mass, primarily through its role in osteoclast maturation. Its unique structure, characterized by leucine-rich repeats, enables specific interactions crucial for its function.
Therapeutic significance:
LRRK1's involvement in osteosclerotic metaphyseal dysplasia, a genetic condition affecting bone density, underscores its potential as a therapeutic target. Enhancing our understanding of LRRK1 could lead to novel treatments for this and related skeletal disorders.