Focused On-demand Library for Uroporphyrinogen-III synthase

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

Our high-tech, dedicated method is applied to construct 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P10746

UPID:

HEM4_HUMAN

Alternative names:

Hydroxymethylbilane hydrolyase [cyclizing]; Uroporphyrinogen-III cosynthase

Alternative UPACC:

P10746; B2RC13; D3DRF7; Q9H2T1

Background:

Uroporphyrinogen-III synthase plays a pivotal role in heme biosynthesis, catalyzing the transformation of hydroxymethylbilane into uroporphyrinogen III. This process is crucial for the production of porphyrins, which serve as essential cofactors in various cellular functions, including oxygen transport and enzyme catalysis.

Therapeutic significance:

The enzyme's deficiency is linked to Congenital erythropoietic porphyria, a disorder characterized by abnormal accumulation of porphyrin precursors, leading to severe photosensitivity and hemolytic anemia. Targeting Uroporphyrinogen-III synthase activity could offer a therapeutic avenue for managing this condition.