Focused On-demand Library for Dynamin-2

Details

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 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.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
P50570

UPID:
DYN2_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P50570; A8K1B6; E7EV30; E9PEQ4; K7ESI9; Q5I0Y0; Q7Z5S3; Q9UPH4

BACKGROUND:
Dynamin-2 is integral to the regulation of neuron morphology and the formation of neuronal growth cones, through its involvement in microtubule bundle production and GTP hydrolysis. It also plays a crucial role in endocytosis and cytokinesis, underlining its importance in both neuronal development and cellular division processes.

THERAPEUTIC SIGNIFICANCE:
The association of Dynamin-2 with diseases such as Myopathy, centronuclear, 1, Lethal congenital contracture syndrome 5, and Charcot-Marie-Tooth disease underscores its potential as a therapeutic target. Exploring the mechanisms by which Dynamin-2 influences these conditions could unveil new pathways for intervention, potentially revolutionizing treatment approaches.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.