Focused On-demand Library for Nuclear pore complex protein Nup85

Focused On-demand Libraries - Receptor.AI 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.


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.


We utilise our cutting-edge, exclusive workflow to develop focused libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.


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
Q9BW27

UPID:
NUP85_HUMAN

ALTERNATIVE NAMES:
85 kDa nucleoporin; FROUNT; Nucleoporin Nup75; Nucleoporin Nup85; Pericentrin-1

ALTERNATIVE UPACC:
Q9BW27; B4DMQ3; B4DPW1; Q8NDI4; Q9H9U1

BACKGROUND:
The protein Nup85, with alternative names such as 85 kDa nucleoporin and FROUNT, is integral to the nuclear pore complex's structure and function. It ensures the complex's assembly and maintenance, supports RNA export, and is crucial for mitotic spindle assembly. Additionally, Nup85's role in chemotaxis of monocytes through CCR2-mediated pathways and its involvement in nephrogenesis underscore its multifunctional nature.

THERAPEUTIC SIGNIFICANCE:
Given Nup85's critical role in nephrogenesis and its link to Nephrotic syndrome 17, a condition leading to kidney failure, the protein presents a promising target for novel therapeutic interventions. Exploring Nup85's functions and mechanisms could pave the way for breakthrough treatments in renal diseases and beyond.

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