AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cyclin-dependent kinase 6

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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q00534

UPID:

CDK6_HUMAN

Alternative names:

Cell division protein kinase 6; Serine/threonine-protein kinase PLSTIRE

Alternative UPACC:

Q00534; A4D1G0

Background:

Cyclin-dependent kinase 6 (CDK6), known alternatively as Cell division protein kinase 6 and Serine/threonine-protein kinase PLSTIRE, plays a pivotal role in cell cycle control and differentiation. It facilitates the G1/S transition, phosphorylates key proteins such as pRB/RB1 and NPM1, and interacts with D-type G1 cyclins. CDK6 is crucial for cell proliferation in specific tissues like the hippocampus and for thymocyte development, while also influencing cell differentiation and senescence.

Therapeutic significance:

CDK6's involvement in Microcephaly 12, primary, autosomal recessive, underscores its potential as a therapeutic target. This condition, characterized by significantly reduced brain size and cerebral cortex, highlights the critical role of CDK6 in brain development. Understanding CDK6's functions could lead to novel treatments for microcephaly and other cell proliferation disorders.

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