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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 our partner 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

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.

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

Reaxense

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:

Apoptosis-inducing factor 1, mitochondrial (AIF1), also known as Programmed cell death protein 8, plays a dual role in cell metabolism and apoptosis. It functions as an NADH oxidoreductase in mitochondria, contributing to cellular respiration and energy production. Additionally, AIF1 acts as a pro-apoptotic factor, mediating caspase-independent cell death through its release from mitochondria into the cytosol and nucleus upon apoptotic stimuli.

Therapeutic significance:

AIF1 is implicated in several neurodegenerative and neuromuscular disorders, including Combined oxidative phosphorylation deficiency 6, Charcot-Marie-Tooth disease, and X-linked deafness with peripheral neuropathy. Understanding the role of AIF1 could open doors to potential therapeutic strategies for these conditions by targeting its apoptotic and metabolic functions.