AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Integrin beta-1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P05556

UPID:

ITB1_HUMAN

Alternative names:

Fibronectin receptor subunit beta; Glycoprotein IIa; VLA-4 subunit beta

Alternative UPACC:

P05556; A8K6N2; D3DRX9; D3DRY3; D3DRY4; D3DRY5; P78466; P78467; Q13089; Q13090; Q13091; Q13212; Q14622; Q14647; Q29RW2; Q7Z3V1; Q8WUM6

Background:

Integrin beta-1, known as Fibronectin receptor subunit beta, plays a pivotal role in cell adhesion, migration, and signaling. It interacts with various ligands including collagen, fibronectin, and vitronectin, facilitating diverse cellular functions. This protein is integral to processes such as angiogenesis, osteoblast compaction, and cell invasion, highlighting its importance in cellular dynamics and structural integrity.

Therapeutic significance:

Understanding the role of Integrin beta-1 could open doors to potential therapeutic strategies. Its involvement in key cellular processes makes it a promising target for drug discovery, aiming to modulate cell adhesion, migration, and invasion in disease contexts.

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