Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Q9UPS6

UPID:
SET1B_HUMAN

ALTERNATIVE NAMES:
Lysine N-methyltransferase 2G; SET domain-containing protein 1B

ALTERNATIVE UPACC:
Q9UPS6; F6MFW1

BACKGROUND:
The protein Histone-lysine N-methyltransferase SETD1B, known alternatively as Lysine N-methyltransferase 2G or SET domain-containing protein 1B, is a key player in histone modification. It specifically methylates 'Lys-4' of histone H3, leading to the formation of methylation marks associated with active chromatin regions involved in gene transcription and DNA repair. Its function is critical for the regulation of gene expression in hematopoietic progenitor cells and the development of lymphoid cells.

THERAPEUTIC SIGNIFICANCE:
Involvement of SETD1B in Intellectual developmental disorder with seizures and language delay highlights its potential as a target for therapeutic intervention. This genetic condition, characterized by cognitive deficits, speech and language delays, and seizures, underscores the importance of SETD1B in neurodevelopment. Exploring SETD1B's role could pave the way for novel treatments.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.