Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P49789

UPID:
FHIT_HUMAN

ALTERNATIVE NAMES:
AP3A hydrolase; Adenosine 5'-monophosphoramidase FHIT; Adenylylsulfatase; Adenylylsulfate-ammonia adenylyltransferase; Diadenosine 5',5'''-P1,P3-triphosphate hydrolase; Dinucleosidetriphosphatase; Fragile histidine triad protein

ALTERNATIVE UPACC:
P49789; A2IAS9; A2IAT0; A2IAT6; A8K1A9; Q45QG9; Q6IU12

BACKGROUND:
Bis(5'-adenosyl)-triphosphatase, also recognized as Fragile histidine triad protein among other names, is pivotal in cellular biochemistry. It cleaves P(1)-P(3)-bis(5'-adenosyl) triphosphate and other nucleotides, contributing to the regulation of nucleotide pools within the cell. Its enzymatic functions extend to adenylylsulfatase and adenosine 5'-monophosphoramidase activities, crucial for metabolizing adenosine derivatives. The protein's role in transcriptional regulation, particularly in controlling genes essential for cell cycle progression and apoptosis, underscores its importance in maintaining cellular integrity and response to stress.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Bis(5'-adenosyl)-triphosphatase could open doors to potential therapeutic strategies.

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