Focused On-demand Library for Cytochrome P450 2S1

Details

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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by 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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q96SQ9

UPID:
CP2S1_HUMAN

ALTERNATIVE NAMES:
CYPIIS1; Hydroperoxy icosatetraenoate dehydratase; Thromboxane-A synthase

ALTERNATIVE UPACC:
Q96SQ9; Q9BZ66

BACKGROUND:
The enzyme Cytochrome P450 2S1, alternatively named CYPIIS1, Hydroperoxy icosatetraenoate dehydratase, and Thromboxane-A synthase, is integral to the metabolism of vital biological molecules such as retinoids and eicosanoids. It operates by inserting one oxygen atom from molecular oxygen into substrates and reducing another into water, a process facilitated by NADPH via cytochrome P450 reductase. Additionally, it possesses peroxidase and isomerase activities that modify eicosanoids, playing a pivotal role in the epidermal metabolism of all-trans-retinoic acid and influencing the breakdown of prostaglandin H2 to compounds involved in DNA damage mediation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Cytochrome P450 2S1 could open doors to potential therapeutic strategies.

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