Focused On-demand Library for Ectonucleoside triphosphate diphosphohydrolase 1

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 use our state-of-the-art dedicated workflow for designing focused 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 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

P49961

UPID:

ENTP1_HUMAN

Alternative names:

Ecto-ATP diphosphohydrolase 1; Ecto-apyrase; Lymphoid cell activation antigen

Alternative UPACC:

P49961; A9Z1X8; B4DWB9; B4E1X1; B7Z599; G3XAF6; Q5T561; Q5T562; Q86VV3; Q9UQQ9; Q9Y3Q9

Background:

Ectonucleoside triphosphate diphosphohydrolase 1, also known as Ecto-ATP diphosphohydrolase 1, Ecto-apyrase, and Lymphoid cell activation antigen, plays a pivotal role in the nervous system. It hydrolyzes ATP and ADP to regulate purinergic neurotransmission and prevent platelet aggregation by converting platelet-activating ADP to AMP.

Therapeutic significance:

The protein's malfunction is linked to Spastic paraplegia 64, autosomal recessive, a neurodegenerative disorder. Understanding its role could lead to novel therapeutic strategies for managing this condition and potentially others involving purinergic signaling.