Focused On-demand Library for Peroxisome proliferator-activated receptor gamma

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.


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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
P37231

UPID:
PPARG_HUMAN

ALTERNATIVE NAMES:
Nuclear receptor subfamily 1 group C member 3

ALTERNATIVE UPACC:
P37231; A8K3G6; B5BUA1; O00684; O00710; O14515; Q0QJH8; Q15178; Q15179; Q15180; Q15832; Q86U60; Q96J12

BACKGROUND:
The Peroxisome proliferator-activated receptor gamma, known as PPARγ, is a critical regulator of adipocyte differentiation, glucose homeostasis, and the peroxisomal beta-oxidation pathway of fatty acids. It modulates the transcription of target genes by binding to specific PPAR response elements (PPRE) in DNA, influencing various physiological processes, including inflammatory responses and cardiovascular circadian rhythms.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of PPARγ could open doors to potential therapeutic strategies for managing conditions like obesity, familial partial lipodystrophy, and glioma. Its capacity to regulate key metabolic pathways and its involvement in disease susceptibility make PPARγ a valuable target for drug discovery efforts aimed at treating metabolic diseases and certain types of cancer.

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