Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


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 screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q05193

UPID:
DYN1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q05193; A6NLM6; Q5SYX0; Q5SYX2; Q6P3T6; Q86VD2

BACKGROUND:
The protein Dynamin-1, with its pivotal role in cellular mechanisms like vesicular trafficking and microtubule bundle production, is central to understanding intracellular transport and signal transduction. Its ability to bind and hydrolyze GTP underscores its importance in receptor-mediated endocytosis.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Dynamin-1 could open doors to potential therapeutic strategies. Its involvement in Developmental and Epileptic Encephalopathy 31A and 31B, diseases marked by severe epilepsy and developmental delays, underscores the urgency of exploring Dynamin-1 targeted therapies.

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