Focused On-demand Library for Ubiquitin carboxyl-terminal hydrolase BAP1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


Our top-notch dedicated system is used to design specialised 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 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
Receptor.AI
 
UPACC
Q92560

UPID:
BAP1_HUMAN

ALTERNATIVE NAMES:
BRCA1-associated protein 1; Cerebral protein 6

ALTERNATIVE UPACC:
Q92560; A8K993; Q6LEM0; Q7Z5E8

BACKGROUND:
The enzyme Ubiquitin carboxyl-terminal hydrolase BAP1, known alternatively as BRCA1-associated protein 1 or Cerebral protein 6, is integral to chromatin remodeling and cell proliferation control. It mediates deubiquitination of histone H2A and HCFC1, distinguishing itself by favoring 'Lys-48'-linked polyubiquitin chains. BAP1's inhibition of BRCA1 and BARD1's ubiquitination activities further delineates its significant cellular role.

THERAPEUTIC SIGNIFICANCE:
Given BAP1's association with conditions like malignant mesothelioma, tumor predisposition syndrome 1, uveal melanoma 2, and Kury-Isidor syndrome, its study offers promising avenues for therapeutic intervention. The exploration of Ubiquitin carboxyl-terminal hydrolase BAP1's function is crucial for developing novel treatments for these diseases.

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