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 employ our advanced, specialised process to create targeted libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
O60361
UPID:
NDK8_HUMAN
Alternative names:
-
Alternative UPACC:
O60361
Background:
The Putative nucleoside diphosphate kinase plays a crucial role in cellular energy homeostasis, facilitating the synthesis of nucleoside triphosphates, vital for numerous biological processes. It operates through a sophisticated ping-pong mechanism, transferring the gamma phosphate of ATP to the beta phosphate of an NDP, showcasing its pivotal role in maintaining the cell's energy currency.
Therapeutic significance:
Understanding the role of Putative nucleoside diphosphate kinase could open doors to potential therapeutic strategies. Its fundamental role in energy metabolism positions it as a key target for exploring novel drug discovery avenues, aiming to modulate its activity for therapeutic benefits.