AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Neuropilin-1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

O14786

UPID:

NRP1_HUMAN

Alternative names:

Vascular endothelial cell growth factor 165 receptor

Alternative UPACC:

O14786; B0LPG9; O60461; Q5T7F1; Q5T7F2; Q5T7F3; Q86T59; Q96I90; Q96IH5

Background:

Neuropilin-1, also known as the Vascular endothelial cell growth factor 165 receptor, plays a pivotal role in the development of the cardiovascular system, angiogenesis, and organogenesis. It mediates the activity of semaphorins, facilitating cellular internalization and vascular leakage. Neuropilin-1's interaction with various ligands, including semaphorin 3A, PLGF-2, VEGFA, and VEGFB, triggers essential signaling pathways for neuronal circuit formation and motor neuron migration during embryonic development. Additionally, it serves as a host factor for SARS-CoV-2, enhancing viral infection.

Therapeutic significance:

Understanding the role of Neuropilin-1 could open doors to potential therapeutic strategies. Its involvement in angiogenesis and the SARS-CoV-2 infection process highlights its potential as a target for therapeutic intervention in cardiovascular diseases, cancer, and viral infections.

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