Focused On-demand Library for NADP-dependent malic enzyme

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.

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

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 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

P48163

UPID:

MAOX_HUMAN

Alternative names:

Malic enzyme 1

Alternative UPACC:

P48163; B4DZ70; Q16797; Q16855; Q53F72; Q5VWA2; Q9BWX8; Q9H1W3; Q9UIY4

Background:

The NADP-dependent malic enzyme, also known as Malic enzyme 1, plays a crucial role in cellular metabolism. It catalyzes the oxidative decarboxylation of (S)-malate to pyruvate and CO2, utilizing NADP(+) and divalent metal ions. This reaction is pivotal in the malate-aspartate shuttle, which is essential for transferring reducing equivalents across the mitochondrial membrane.

Therapeutic significance:

Understanding the role of NADP-dependent malic enzyme could open doors to potential therapeutic strategies. Its critical function in cellular energy metabolism makes it a potential target for metabolic disorders treatment.