Focused On-demand Library for Spastin

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.

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

Q9UBP0

UPID:

SPAST_HUMAN

Alternative names:

Spastic paraplegia 4 protein

Alternative UPACC:

Q9UBP0; A7E2A7; Q9UPR9

Background:

Spastin, known for its alternative name Spastic paraplegia 4 protein, plays a pivotal role in cellular dynamics by severing ATP-dependent microtubules. It specifically targets microtubules that are polyglutamylated, facilitating the reorganization of cellular microtubule arrays and contributing to the biogenesis and maintenance of complex microtubule arrays in axons, spindles, and cilia. Spastin's involvement extends to cytokinesis, nuclear envelope reassembly, and membrane traffic regulation.

Therapeutic significance:

Spastin's mutation leads to Spastic paraplegia 4, an autosomal dominant neurodegenerative disorder. Understanding Spastin's function and its pathogenic variants opens doors to developing targeted therapies for this condition, highlighting its therapeutic significance.