AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cyclin-dependent kinase 11B

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 use our state-of-the-art dedicated workflow for designing 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

P21127

UPID:

CD11B_HUMAN

Alternative names:

Cell division cycle 2-like protein kinase 1; Cell division protein kinase 11B; Galactosyltransferase-associated protein kinase p58/GTA; PITSLRE serine/threonine-protein kinase CDC2L1; p58 CLK-1

Alternative UPACC:

P21127; B7ZVY7; J3KTL7; J3QR29; J3QR44; O95265; Q12817; Q12818; Q12819; Q12820; Q12822; Q8N530; Q9NZS5; Q9UBJ0; Q9UBQ1; Q9UBR0; Q9UNY2; Q9UP57; Q9UP58; Q9UP59

Background:

Cyclin-dependent kinase 11B, known by alternative names such as Cell division cycle 2-like protein kinase 1 and PITSLRE serine/threonine-protein kinase CDC2L1, plays a pivotal role in cell cycle progression, cytokinesis, and apoptosis. It is also involved in pre-mRNA splicing through kinase activity-dependent mechanisms. Notably, isoform 7 of this protein may serve as a negative regulator of normal cell cycle progression, highlighting its complex regulatory functions.

Therapeutic significance:

Understanding the role of Cyclin-dependent kinase 11B could open doors to potential therapeutic strategies. Its involvement in critical cellular processes such as cell cycle progression and apoptosis makes it a promising target for drug discovery efforts aimed at treating diseases characterized by abnormal cell growth and division.

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