Focused On-demand Libraries - Receptor.AI 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 Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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 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
Receptor.AI
 
UPACC
Q92947

UPID:
GCDH_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q92947; A8K2Z2; O14719

BACKGROUND:
The enzyme Glutaryl-CoA dehydrogenase, mitochondrial, plays a crucial role in amino acid degradation, specifically in the oxidative decarboxylation of glutaryl-CoA. Its activity is vital for the metabolic pathways of L-lysine, L-hydroxylysine, and L-tryptophan, with electron transfer flavoprotein serving as the electron acceptor.

THERAPEUTIC SIGNIFICANCE:
The association of Glutaryl-CoA dehydrogenase, mitochondrial, with Glutaric aciduria 1, due to gene variants, underscores its importance in metabolic diseases. Exploring the functions of this enzyme could lead to innovative therapeutic approaches for managing such conditions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.