Focused On-demand Library for Inositol-3-phosphate synthase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9NPH2

UPID:

INO1_HUMAN

Alternative names:

Myo-inositol 1-phosphate synthase; Myo-inositol 1-phosphate synthase A1

Alternative UPACC:

Q9NPH2; B3KRT1; G5E9U0; Q6NXT5; Q7Z525; Q9BT65; Q9H2Y2; Q9NSU0; Q9NVW7

Background:

Inositol-3-phosphate synthase 1, also known as Myo-inositol 1-phosphate synthase, plays a pivotal role in the myo-inositol biosynthesis pathway. It is the enzyme responsible for converting glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner, serving as the rate-limiting step in the synthesis of all inositol-containing compounds.

Therapeutic significance:

Understanding the role of Inositol-3-phosphate synthase 1 could open doors to potential therapeutic strategies.