Focused On-demand Libraries - Receptor.AI 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 Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
Q14680

UPID:
MELK_HUMAN

ALTERNATIVE NAMES:
Protein kinase Eg3; Protein kinase PK38; Tyrosine-protein kinase MELK

ALTERNATIVE UPACC:
Q14680; A6P3A7; A6P3A8; B1AMQ6; B7Z1E6; B7Z5M5; B7Z6Q7; B7Z6R8; B7Z6Y0; B7Z7Q1; D3DRP8; F5H0Y0; F5H2R4; F5H689; Q7L3C3

BACKGROUND:
The Maternal embryonic leucine zipper kinase, alternatively named Protein kinase Eg3, Protein kinase PK38, and Tyrosine-protein kinase MELK, orchestrates several critical biological processes. Its activities include the phosphorylation of various proteins such as BCL2L14, CDC25B, MAP3K5/ASK1, and ZNF622, facilitating apoptosis, cell cycle regulation, and splicing regulation. This kinase is essential for embryonic and postnatal neural progenitor proliferation and plays a significant role in mammary carcinogenesis and hematopoiesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifaceted functions of Maternal embryonic leucine zipper kinase offers a promising avenue for developing novel therapeutic approaches, particularly in the realms of cancer treatment and stem cell research.

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