Focused On-demand Library for Arylsulfatase A

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

Our top-notch dedicated system is used to design specialised 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

P15289

UPID:

ARSA_HUMAN

Alternative names:

Cerebroside-sulfatase

Alternative UPACC:

P15289; B2RCA6; B7XD04; F8WCC8; Q6ICI5; Q96CJ0

Background:

Arylsulfatase A, also known as cerebroside-sulfatase, plays a crucial role in the hydrolysis of cerebroside sulfate. This enzyme's activity is pivotal for the normal functioning of the central and peripheral nervous systems by preventing the abnormal accumulation of cerebroside-3-sulfate.

Therapeutic significance:

The enzyme's deficiency is linked to Metachromatic leukodystrophy (MLD), a genetic disorder characterized by leukodystrophy, progressive demyelination, and various neurological symptoms. Furthermore, Arylsulfatase A is implicated in Multiple sulfatase deficiency, combining features of several sulfatase deficiencies. Understanding the role of Arylsulfatase A could open doors to potential therapeutic strategies for these conditions.