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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 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
O14735

UPID:
CDIPT_HUMAN

ALTERNATIVE NAMES:
Phosphatidylinositol synthase

ALTERNATIVE UPACC:
O14735; B4DUV0; H3BTV1; Q6FGU1; Q6ZN70

BACKGROUND:
The enzyme CDP-diacylglycerol--inositol 3-phosphatidyltransferase, known alternatively as Phosphatidylinositol synthase, is integral to the synthesis and regulation of phosphatidylinositol (PtdIns) in the cell. It achieves this through catalyzing PtdIns biosynthesis and facilitating a PtdIns:inositol exchange reaction. This dual function helps maintain appropriate cellular PtdIns levels, with CMP playing a critical role in the enzyme's exchange activity.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of CDP-diacylglycerol--inositol 3-phosphatidyltransferase unveils potential pathways for therapeutic intervention. Its central role in managing phospholipid levels within cells underscores its potential significance in developing treatments for related disorders.

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