Focused On-demand Library for Mitochondrial thiamine pyrophosphate carrier

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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

Q9HC21

UPID:

TPC_HUMAN

Alternative names:

Mitochondrial thiamine pyrophosphate transporter; Mitochondrial uncoupling protein 1; Solute carrier family 25 member 19

Alternative UPACC:

Q9HC21; E9PF74; Q6V9R7

Background:

The Mitochondrial thiamine pyrophosphate carrier, also known as Mitochondrial uncoupling protein 1 and Solute carrier family 25 member 19, plays a crucial role in cellular energy metabolism. It facilitates the uptake of thiamine diphosphate into mitochondria, a vital step for mitochondrial function and energy production. The protein's activity is essential for maintaining the mitochondrial membrane potential and supporting the proton electrochemical gradient.

Therapeutic significance:

Linked to severe congenital disorders like Microcephaly, Amish type, and Thiamine metabolism dysfunction syndrome 4, this protein's dysfunction underscores its critical role in neurological development and function. Understanding the Mitochondrial thiamine pyrophosphate carrier's role could open doors to potential therapeutic strategies for these debilitating conditions.