AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q92560

UPID:

BAP1_HUMAN

Alternative names:

BRCA1-associated protein 1; Cerebral protein 6

Alternative UPACC:

Q92560; A8K993; Q6LEM0; Q7Z5E8

Background:

Ubiquitin carboxyl-terminal hydrolase BAP1, also known as BRCA1-associated protein 1 and Cerebral protein 6, plays a pivotal role in chromatin dynamics and cell growth regulation. It functions as a deubiquitinating enzyme, specifically targeting histone H2A and HCFC1, and is a crucial component of the PR-DUB complex. BAP1's specificity towards 'Lys-48'-linked polyubiquitin chains over 'Lys-63'-linked ones and its interaction with the BRCA1 and BARD1 heterodimer highlight its intricate role in cellular processes.

Therapeutic significance:

BAP1's involvement in diseases such as malignant mesothelioma, tumor predisposition syndrome 1, uveal melanoma, and Kury-Isidor syndrome underscores its potential as a therapeutic target. Understanding the role of Ubiquitin carboxyl-terminal hydrolase BAP1 could open doors to potential therapeutic strategies, especially in cancer treatment and genetic disorders.

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