Focused On-demand Library for Glutamate decarboxylase 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
Q99259

UPID:
DCE1_HUMAN

ALTERNATIVE NAMES:
67 kDa glutamic acid decarboxylase; Glutamate decarboxylase 67 kDa isoform

ALTERNATIVE UPACC:
Q99259; Q49AK1; Q53TQ7; Q9BU91; Q9UHH4

BACKGROUND:
The enzyme Glutamate decarboxylase 1, known for its alternative names such as 67 kDa glutamic acid decarboxylase and Glutamate decarboxylase 67 kDa isoform, is crucial in the synthesis of GABA, an essential inhibitory neurotransmitter in the brain. Its activity involves the conversion of glutamate to GABA, with pyridoxal 5'-phosphate as a necessary cofactor, highlighting its central role in maintaining neural excitability and function.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in GABA synthesis, GAD1's link to Developmental and epileptic encephalopathy 89, a disorder marked by severe epileptic conditions and developmental challenges, positions it as a key target for therapeutic intervention. The exploration of GAD1's mechanisms and pathways offers promising avenues for the development of novel treatments for epilepsy and other GABA-related disorders.

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