Focused On-demand Library for Nuclear pore complex protein Nup85

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.

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.

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 top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

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:

Nuclear pore complex protein Nup85, also known as 85 kDa nucleoporin, FROUNT, Nucleoporin Nup75, and Pericentrin-1, plays a pivotal role in cellular function. It is an essential component of the nuclear pore complex (NPC), crucial for NPC assembly and maintenance. Nup85 is involved in various processes, including RNA export, spindle assembly during mitosis, and nephrogenesis. Its participation in the Nup107-160 subcomplex highlights its importance in tethering key nucleoporins and facilitating cell division.

Therapeutic significance:

Nup85's involvement in nephrogenesis and its association with Nephrotic syndrome 17, a severe renal disease, underscores its therapeutic significance. Understanding the role of Nup85 could open doors to potential therapeutic strategies for treating steroid-resistant nephrotic syndrome and preventing end-stage renal failure.