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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our top-notch dedicated system is used to design specialised libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.


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
Q5JSP0

UPID:
FGD3_HUMAN

ALTERNATIVE NAMES:
Zinc finger FYVE domain-containing protein 5

ALTERNATIVE UPACC:
Q5JSP0; F8W7P2; Q4VX84; Q7Z7D9; Q8N5G1

BACKGROUND:
The protein FYVE, RhoGEF, and PH domain-containing protein 3, alternatively named Zinc finger FYVE domain-containing protein 5, is instrumental in the formation of filopodia. It potentially activates CDC42, a crucial element in the Rho- and Rac protein families, by facilitating the exchange of GDP for GTP. This process is vital for the regulation of the actin cytoskeleton and consequently, cell morphology.

THERAPEUTIC SIGNIFICANCE:
The exploration of FYVE, RhoGEF, and PH domain-containing protein 3's function offers a promising avenue for the development of novel therapeutic approaches. Its key role in modulating the actin cytoskeleton and cell shape underscores its potential impact on understanding and treating various diseases.

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