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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
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.
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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9H4Q4
UPID:
PRD12_HUMAN
Alternative names:
PR domain-containing protein 12
Alternative UPACC:
Q9H4Q4; A3KFK9
Background:
PR domain zinc finger protein 12, alternatively known as PR domain-containing protein 12, plays a crucial role in the positive regulation of histone H3-K9 dimethylation. This epigenetic modification is pivotal for chromatin structure and gene expression.
Therapeutic significance:
The protein is implicated in Neuropathy, hereditary sensory and autonomic, 8 (HSAN8), characterized by congenital insensitivity to pain and potential ulceration of extremities. Understanding the role of PR domain zinc finger protein 12 could lead to novel therapeutic strategies for HSAN8.