Focused On-demand Library for Apoptosis-inducing factor 1, mitochondrial

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is 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 procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
O95831

UPID:
AIFM1_HUMAN

ALTERNATIVE NAMES:
Programmed cell death protein 8

ALTERNATIVE UPACC:
O95831; A4QPB4; B1ALN1; B2RB08; D3DTE9; E9PRR0; Q1L6K4; Q1L6K6; Q2QKE4; Q5JUZ7; Q6I9X6; Q9Y3I3; Q9Y3I4

BACKGROUND:
The protein Apoptosis-inducing factor 1, mitochondrial, with alternative name Programmed cell death protein 8, is integral to both mitochondrial metabolism and apoptosis regulation. It exhibits NADH oxidoreductase activity, supporting normal mitochondrial function, and promotes caspase-independent apoptosis, crucial for cellular homeostasis and response to damage.

THERAPEUTIC SIGNIFICANCE:
Involvement of AIF1 in diseases such as Combined oxidative phosphorylation deficiency 6 and Spondyloepimetaphyseal dysplasia highlights its therapeutic potential. Targeting AIF1's unique functions offers a promising avenue for developing treatments for these genetic disorders, emphasizing the importance of further research into its mechanisms.

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