Focused On-demand Library for Receptor tyrosine-protein kinase erbB-2

Details

Focused On-demand Libraries - Receptor.AI 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 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening 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.


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
P04626

UPID:
ERBB2_HUMAN

ALTERNATIVE NAMES:
Metastatic lymph node gene 19 protein; Proto-oncogene Neu; Proto-oncogene c-ErbB-2; Tyrosine kinase-type cell surface receptor HER2; p185erbB2

ALTERNATIVE UPACC:
P04626; B2RZG3; B4DHN3; Q14256; Q6LDV1; Q9UMK4; X5D2V5

BACKGROUND:
The protein known as HER2, or Receptor tyrosine-protein kinase erbB-2, is a key player in cell signaling pathways that regulate cell growth and survival. It is involved in the transcriptional activation of genes critical for cell cycle progression and acts as a core component of the neuregulin-receptor complex, highlighting its essential role in cellular function.

THERAPEUTIC SIGNIFICANCE:
HER2's involvement in the onset and progression of several malignancies, such as gliomas, ovarian, lung, and gastric cancers, positions it as a prime target for therapeutic intervention. The development of HER2-targeted therapies has revolutionized the treatment of HER2-positive cancers, offering hope for improved patient outcomes. Continued exploration of HER2's role in cancer could lead to novel therapeutic approaches.

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