Focused On-demand Library for DNA dC->dU-editing enzyme APOBEC-3C

Focused On-demand Libraries - Reaxense 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 our partner 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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9NRW3

UPID:

ABC3C_HUMAN

Alternative names:

APOBEC1-like; Phorbolin I

Alternative UPACC:

Q9NRW3; B2R884; Q5JZ92; Q7Z2N7; Q96F12

Background:

The DNA dC->dU-editing enzyme APOBEC-3C, also known as APOBEC1-like or Phorbolin I, plays a pivotal role in the cellular defense mechanism against retrovirus replication and retrotransposon mobility. It achieves this through both deaminase-dependent and -independent pathways, effectively inducing G-to-A hypermutations in viral DNA and exerting antiretroviral effects. This enzyme selectively targets single-stranded DNA, sparing double-stranded DNA and RNA, and showcases antiviral activity against a range of viruses including SIV, HBV, HHV-1, and EBV.

Therapeutic significance:

Understanding the role of DNA dC->dU-editing enzyme APOBEC-3C could open doors to potential therapeutic strategies, particularly in the context of viral infections and the regulation of gene expression through active DNA demethylation.