Focused On-demand Library for Tyrosine-protein kinase ABL1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P00519

UPID:

ABL1_HUMAN

Alternative names:

Abelson murine leukemia viral oncogene homolog 1; Abelson tyrosine-protein kinase 1; Proto-oncogene c-Abl; p150

Alternative UPACC:

P00519; A3KFJ3; Q13869; Q13870; Q16133; Q17R61; Q45F09

Background:

Tyrosine-protein kinase ABL1, known as Abelson murine leukemia viral oncogene homolog 1, plays a pivotal role in cell growth, survival, and apoptosis. It is involved in cytoskeleton remodeling, cell motility, receptor endocytosis, and DNA damage response. ABL1's ability to phosphorylate various substrates underlines its significance in cellular signaling pathways.

Therapeutic significance:

ABL1's involvement in chronic myeloid leukemia, due to the Philadelphia chromosome abnormality, and its role in congenital heart defects and skeletal malformations syndrome, highlight its therapeutic potential. Targeting ABL1 could lead to innovative treatments for these conditions.