AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Low-density lipoprotein receptor

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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 our associate Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening 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 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

P01130

UPID:

LDLR_HUMAN

Alternative names:

-

Alternative UPACC:

P01130; B4DII3; B4DJZ8; B4DR00; B4DTQ3; C0JYY8; H0YLU8; H0YNT7; Q53ZD9; Q59FQ1; Q9UDH7

Background:

The Low-density lipoprotein receptor (LDLR) plays a pivotal role in cholesterol homeostasis, binding and internalizing LDL, the primary cholesterol-carrying lipoprotein in plasma. Its function extends beyond lipid metabolism, acting as a receptor for hepatitis C virus, Vesicular stomatitis virus, and potentially for extracellular Tat in HIV-1 infection.

Therapeutic significance:

LDLR's involvement in familial hypercholesterolemia, a condition marked by elevated LDL cholesterol levels leading to increased cardiovascular disease risk, underscores its therapeutic significance. Targeting LDLR function offers a promising avenue for treating this genetic disorder and preventing its cardiovascular complications.

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