Focused On-demand Library for Isocitrate dehydrogenase [NADP], mitochondrial

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P48735

UPID:

IDHP_HUMAN

Alternative names:

ICD-M; IDP; NADP(+)-specific ICDH; Oxalosuccinate decarboxylase

Alternative UPACC:

P48735; B2R6L6; B4DFL2; Q96GT3

Background:

Isocitrate dehydrogenase [NADP], mitochondrial (IDH), with alternative names such as ICD-M and NADP(+)-specific ICDH, plays a pivotal role in intermediary metabolism and energy production. It is known to closely associate or interact with the pyruvate dehydrogenase complex, highlighting its integral role in cellular metabolic pathways.

Therapeutic significance:

IDH's involvement in D-2-hydroxyglutaric aciduria 2, characterized by developmental delay and epilepsy, and its role in glioma pathogenesis, underscores its therapeutic potential. Targeting IDH mutations could lead to innovative treatments for these conditions, emphasizing the importance of understanding its biological functions.