Focused On-demand Library for Inositol polyphosphate 5-phosphatase OCRL

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q01968

UPID:

OCRL_HUMAN

Alternative names:

Inositol polyphosphate 5-phosphatase OCRL-1; Lowe oculocerebrorenal syndrome protein; Phosphatidylinositol 3,4,5-triphosphate 5-phosphatase

Alternative UPACC:

Q01968; A6NKI1; A8KAP2; B7ZLX2; O60800; Q15684; Q15774; Q4VY09; Q4VY10; Q5JQF1; Q5JQF2; Q9UJG5; Q9UMA5

Background:

Inositol polyphosphate 5-phosphatase OCRL, also known as Lowe oculocerebrorenal syndrome protein, plays a pivotal role in cellular processes by hydrolyzing phosphatidylinositol phosphates. Its activity is crucial for regulating endosomal trafficking, primary cilia assembly, and phagocytosis through modulation of PI3K signaling.

Therapeutic significance:

OCRL is directly implicated in Lowe oculocerebrorenal syndrome and Dent disease 2, conditions marked by eye, nervous system, and kidney abnormalities. Targeting OCRL's enzymatic function offers a promising avenue for therapeutic intervention in these genetic disorders.