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.
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.
The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.
We use our state-of-the-art dedicated workflow for designing 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q15118
UPID:
PDK1_HUMAN
Alternative names:
Pyruvate dehydrogenase kinase isoform 1
Alternative UPACC:
Q15118; B2R6T1; B7Z937; D3DPD8; E9PD65; Q308M4
Background:
Pyruvate dehydrogenase kinase isoform 1, a mitochondrial enzyme, plays a pivotal role in metabolic regulation by phosphorylating PDHA1 and PDHA2. This action inhibits pyruvate dehydrogenase, controlling the flow through the tricarboxylic acid cycle, reducing aerobic respiration, and preventing acetyl-coenzyme A formation from pyruvate. It is crucial for cell proliferation under hypoxia and offers protection against apoptosis due to hypoxia and oxidative stress.
Therapeutic significance:
Understanding the role of Pyruvate dehydrogenase kinase isoform 1 could open doors to potential therapeutic strategies.