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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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:

Receptor tyrosine-protein kinase erbB-2, also known as HER2, plays a pivotal role in the regulation of cell growth and differentiation. It is part of several cell surface receptor complexes and is essential for the neuregulin-receptor complex. HER2's involvement in the stabilization of peripheral microtubules and transcriptional regulation underscores its multifaceted role in cellular processes.

Therapeutic significance:

HER2 is implicated in the pathogenesis of various cancers, including gliomas, ovarian, lung, and gastric cancers. Its overexpression is a hallmark of aggressive tumor phenotypes, making it a critical target for cancer therapy. Understanding the role of HER2 could open doors to potential therapeutic strategies, particularly in the development of targeted therapies for HER2-positive cancers.