Focused On-demand Library for ATP-citrate synthase

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.


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.


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 use our state-of-the-art dedicated workflow for designing 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.


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
P53396

UPID:
ACLY_HUMAN

ALTERNATIVE NAMES:
ATP-citrate (pro-S-)-lyase; Citrate cleavage enzyme

ALTERNATIVE UPACC:
P53396; B4DIM0; B4E3P0; Q13037; Q9BRL0

BACKGROUND:
The enzyme ATP-citrate synthase, with alternative names ATP-citrate (pro-S-)-lyase and Citrate cleavage enzyme, is essential for energy production. It facilitates the cleavage of citrate into oxaloacetate and acetyl-CoA, serving as a substrate for cholesterol and fatty acid synthesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of ATP-citrate synthase offers promising avenues for drug discovery. Given its key role in metabolic processes, targeting this enzyme could lead to innovative treatments for diseases related to cholesterol and fatty acid metabolism.

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