Focused On-demand Library for Oxygen-dependent coproporphyrinogen-III oxidase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

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.

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 employ our advanced, specialised process to create targeted 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P36551

UPID:

HEM6_HUMAN

Alternative names:

Alternative UPACC:

P36551; A8K275; B4DSD5; Q14060; Q53F08; Q8IZ45; Q96AF3

Background:

Oxygen-dependent coproporphyrinogen-III oxidase, mitochondrial, encoded by the gene with accession number P36551, plays a pivotal role in heme biosynthesis. It catalyzes the aerobic oxidative decarboxylation of propionate groups in coproporphyrinogen-III, a crucial step in the conversion to protoporphyrinogen-IX.

Therapeutic significance:

Mutations in this enzyme are linked to hereditary coproporphyria and harderoporphyria, diseases characterized by neurological, psychiatric symptoms, and neonatal hemolytic anemia. Understanding its function could lead to novel treatments for these porphyrias.