AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Valacyclovir hydrolase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q86WA6

UPID:

BPHL_HUMAN

Alternative names:

Biphenyl hydrolase-like protein; Biphenyl hydrolase-related protein; Breast epithelial mucin-associated antigen

Alternative UPACC:

Q86WA6; Q00306; Q13855; Q3KP51

Background:

Valacyclovir hydrolase, also known as Biphenyl hydrolase-like protein, plays a crucial role in the hydrolytic activation of amino acid ester prodrugs of nucleoside analogs, including valacyclovir and valganciclovir. This serine hydrolase activates valacyclovir to acyclovir, showcasing its specificity for small, hydrophobic, and aromatic side chains without a stringent requirement for the leaving group.

Therapeutic significance:

Understanding the role of Valacyclovir hydrolase could open doors to potential therapeutic strategies. Its ability to activate prodrugs highlights its importance in drug metabolism and detoxification processes, suggesting avenues for enhancing drug efficacy and safety.

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