Focused On-demand Library for Polyunsaturated fatty acid lipoxygenase ALOX12

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.

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 our associate 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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P18054

UPID:

LOX12_HUMAN

Alternative names:

Arachidonate (12S)-lipoxygenase; Arachidonate (15S)-lipoxygenase; Linoleate (13S)-lipoxygenase; Lipoxin synthase 12-LO; Platelet-type lipoxygenase 12

Alternative UPACC:

P18054; O95569; Q6ISF8; Q9UQM4

Background:

Polyunsaturated fatty acid lipoxygenase ALOX12, also known as Arachidonate (12S)-lipoxygenase, plays a pivotal role in the metabolism of polyunsaturated fatty acids into bioactive lipids. These lipids, including (12S)-HPETE, lipoxin A4, and resolvin D5, are crucial in various biological processes such as platelet activation and immune response modulation. ALOX12's ability to regulate the expression of VEGF and integrin beta-1 highlights its significance in tumor progression and metastasis.

Therapeutic significance:

Given ALOX12's involvement in esophageal and colorectal cancers, targeting this protein could offer a novel approach in cancer therapy. Its role in the production of bioactive lipids and regulation of key factors in tumor progression makes it a promising target for developing inhibitors that could halt cancer growth and spread.