Focused On-demand Library for NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, 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.

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.

We employ our advanced, specialised process to create targeted 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

O75489

UPID:

NDUS3_HUMAN

Alternative names:

Complex I-30kD; NADH-ubiquinone oxidoreductase 30 kDa subunit

Alternative UPACC:

O75489; B2R9J1; B4DFM8; Q9UNQ8

Background:

NADH dehydrogenase [ubiquinone] iron-sulfur protein 3, mitochondrial, also known as Complex I-30kD or NADH-ubiquinone oxidoreductase 30 kDa subunit, plays a pivotal role in cellular energy production. It is a core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I), essential for electron transfer from NADH through the respiratory chain, utilizing ubiquinone as an electron acceptor.

Therapeutic significance:

The protein is linked to Mitochondrial complex I deficiency, nuclear type 8, a condition with autosomal recessive inheritance. This disease manifests in various severities, from lethal neonatal disease to adult-onset neurodegenerative disorders, highlighting the protein's potential as a target for therapeutic intervention.