Focused On-demand Library for Cytochrome P450 4F2

Focused On-demand Libraries - Reaxense 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

P78329

UPID:

CP4F2_HUMAN

Alternative names:

20-hydroxyeicosatetraenoic acid synthase; Arachidonic acid omega-hydroxylase; CYPIVF2; Cytochrome P450-LTB-omega; Docosahexaenoic acid omega-hydroxylase; Leukotriene-B(4) 20-monooxygenase 1; Leukotriene-B(4) omega-hydroxylase 1; Phylloquinone omega-hydroxylase CYP4F2

Alternative UPACC:

P78329; A0A024R7K3; A8K425; B4DV75; Q16677; Q6NWT4; Q6NWT6; Q9NNZ0; Q9UIU8

Background:

Cytochrome P450 4F2, known for its roles as 20-hydroxyeicosatetraenoic acid synthase and arachidonic acid omega-hydroxylase, is a pivotal enzyme in the metabolism of fatty acids, eicosanoids, and vitamins. It catalyzes the omega-oxidation of long-chain fatty acids and polyunsaturated fatty acids, contributing to the regulation of blood pressure and inflammatory responses. Its activity towards vitamin E promotes the retention of alpha-tocopherols, crucial for cellular antioxidant defense.

Therapeutic significance:

The protein's variant Met-433 is linked to Coumarin resistance, particularly affecting warfarin therapy by necessitating increased dosages. This resistance highlights the enzyme's significant impact on drug metabolism and efficacy, underscoring the potential for targeted therapeutic strategies to enhance anticoagulant treatment outcomes.