AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Dihydropyrimidine dehydrogenase [NADP(+)]

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q12882

UPID:

DPYD_HUMAN

Alternative names:

Dihydrothymine dehydrogenase; Dihydrouracil dehydrogenase

Alternative UPACC:

Q12882; A2RRQ2; A2RRQ3; A8K5A2; A8MWG9; B1AN21; E9PFN1; Q16694; Q16761; Q32NB0; Q96HL6; Q96TH1

Background:

Dihydropyrimidine dehydrogenase [NADP(+)], also known as Dihydrothymine dehydrogenase or Dihydrouracil dehydrogenase, plays a crucial role in pyrimidine base degradation. It catalyzes the reduction of uracil and thymine, pivotal in nucleic acid metabolism.

Therapeutic significance:

This enzyme's dysfunction is linked to Dihydropyrimidine dehydrogenase deficiency, a metabolic disorder with symptoms ranging from none to severe, including adverse reactions to 5-fluorouracil, a chemotherapeutic drug. Understanding its role could lead to improved treatment strategies for affected patients.

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