Focused On-demand Library for Inosine-5'-monophosphate dehydrogenase 1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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 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 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
Receptor.AI
 
UPACC
P20839

UPID:
IMDH1_HUMAN

ALTERNATIVE NAMES:
IMPDH-I

ALTERNATIVE UPACC:
P20839; A4D0Z6; A4D0Z7; A6NDW5; A6NNI6; B3KNP7; B3KVM8; B4DE09; C9JV30; J3KNX8; Q8N194; Q96NU2

BACKGROUND:
The enzyme Inosine-5'-monophosphate dehydrogenase 1, also known as IMPDH-I, plays a key role in the de novo synthesis of guanine nucleotides by converting IMP to XMP. Its functions extend beyond cell growth regulation, possibly affecting RNA and DNA metabolism, and it has been implicated in the progression of certain tumors.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of IMPDH-I could open doors to potential therapeutic strategies for combating Retinitis pigmentosa 10 and Leber congenital amaurosis 11. These conditions, linked to mutations affecting IMPDH-I, highlight the enzyme's significance in retinal health and disease.

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