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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop 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

Q96AK3

UPID:

ABC3D_HUMAN

Alternative names:

Alternative UPACC:

Q96AK3; Q5JZ91; Q7Z2N2; Q7Z2N5; Q7Z2N6

Background:

The DNA dC->dU-editing enzyme APOBEC-3D is a pivotal protein in the human immune response, acting as a formidable barrier against retrovirus replication and retrotransposon mobility. It achieves this through both deaminase-dependent and -independent mechanisms, effectively inhibiting HIV-1 by inducing G-to-A hypermutations in viral DNA. This selective targeting of single-stranded DNA, without affecting double-stranded DNA or RNA, underscores its specificity and critical role in antiviral defense.

Therapeutic significance:

Understanding the role of DNA dC->dU-editing enzyme APOBEC-3D could open doors to potential therapeutic strategies. Its unique ability to induce hypermutations in viral DNA presents a novel avenue for the development of antiretroviral therapies, particularly against HIV-1. The enzyme's selective targeting mechanism also offers insights into designing drugs that could mimic or enhance its antiviral effects.