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.
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.
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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q13232
UPID:
NDK3_HUMAN
Alternative names:
DR-nm23; Nucleoside diphosphate kinase C; nm23-H3
Alternative UPACC:
Q13232; Q9BWH4
Background:
Nucleoside diphosphate kinase 3 (NDPK3), also known as DR-nm23, Nucleoside diphosphate kinase C, and nm23-H3, plays a pivotal role in the synthesis of nucleoside triphosphates, excluding ATP. It employs a ping-pong mechanism, transferring the ATP gamma phosphate to the NDP beta phosphate, facilitated by a phosphorylated active-site intermediate. Its function is crucial in normal hematopoiesis, where it inhibits granulocyte differentiation and induces apoptosis.
Therapeutic significance:
Understanding the role of Nucleoside diphosphate kinase 3 could open doors to potential therapeutic strategies.