Focused On-demand Library for N-acetylneuraminate lyase

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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:

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

Q9BXD5

UPID:

NPL_HUMAN

Alternative names:

N-acetylneuraminate pyruvate-lyase; N-acetylneuraminic acid aldolase; Sialate lyase; Sialate-pyruvate lyase; Sialic acid aldolase; Sialic acid lyase

Alternative UPACC:

Q9BXD5; B2R839; Q4G0Q8; Q4G0Z2; Q64L88; Q6PEL0

Background:

N-acetylneuraminate lyase, known by alternative names such as N-acetylneuraminic acid aldolase and Sialic acid lyase, plays a crucial role in the metabolism of sialic acids. It catalyzes the cleavage of N-acetylneuraminic acid to form pyruvate and N-acetylmannosamine, a key step in preventing the recycling of sialic acids back to the cell surface. This enzyme is also involved in the degradation pathway of N-glycolylneuraminic acid (Neu5Gc), a sialic acid derivative not synthesized in humans but present in dietary sources.

Therapeutic significance:

Understanding the role of N-acetylneuraminate lyase could open doors to potential therapeutic strategies, especially considering its involvement in the metabolism of dietary Neu5Gc, which is foreign to the human body.