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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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
P18440
UPID:
ARY1_HUMAN
Alternative names:
Arylamide acetylase 1; Monomorphic arylamine N-acetyltransferase; N-acetyltransferase type 1
Alternative UPACC:
P18440; A8K4E7; O15159; O15300; Q546N1; Q96TE9
Background:
Arylamine N-acetyltransferase 1, known by alternative names such as Arylamide acetylase 1 and Monomorphic arylamine N-acetyltransferase, plays a crucial role in the detoxification of various drugs. It catalyzes the N- or O-acetylation of arylamine and heterocyclic amine substrates, enabling the bioactivation of several carcinogens.
Therapeutic significance:
Understanding the role of Arylamine N-acetyltransferase 1 could open doors to potential therapeutic strategies.