AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA ligase 3

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P49916

UPID:

DNLI3_HUMAN

Alternative names:

DNA ligase III; Polydeoxyribonucleotide synthase [ATP] 3

Alternative UPACC:

P49916; E5KLB5; E5KLB6; Q16714; Q6NVK3

Background:

DNA ligase 3, also known as Polydeoxyribonucleotide synthase [ATP] 3, plays a critical role in DNA repair mechanisms. Isoform 3 collaborates with DNA-repair protein XRCC1 in the nucleus to mend DNA strand-breaks and facilitate sister chromatid exchange post ionizing radiation and alkylating agents exposure. Conversely, Isoform 1 is pivotal in mitochondrial base-excision DNA repair, highlighting its essential function in maintaining genomic and mitochondrial integrity.

Therapeutic significance:

The association of DNA ligase 3 with Mitochondrial DNA depletion syndrome 20, MNGIE type, underscores its therapeutic significance. This syndrome, characterized by severe gut dysmotility, muscle weakness, and neurological abnormalities, points to the critical role of DNA ligase 3 in mitochondrial function and integrity. Understanding the role of DNA ligase 3 could open doors to potential therapeutic strategies for addressing mitochondrial disorders.

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