Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We utilise our cutting-edge, exclusive workflow to develop focused 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
Q13231

UPID:
CHIT1_HUMAN

ALTERNATIVE NAMES:
Chitinase-1

ALTERNATIVE UPACC:
Q13231; B3KNW6; J3KN09; Q0VGG5; Q0VGG6; Q3ZAR1; Q6ISC2; Q9H3V8; Q9UDJ8

BACKGROUND:
Chitotriosidase-1, known for its alternative name Chitinase-1, is integral in breaking down chitin-based structures, thereby aiding in the defense against parasitic nematodes and various pathogens. The existence of an enzymatically inactive isoform, Isoform 3, suggests a complex regulatory mechanism governing its activity.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Chitotriosidase-1 offers promising avenues for therapeutic intervention. Given its critical role in pathogen defense, targeting this protein could lead to innovative approaches in combating parasitic diseases.

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