Focused On-demand Library for DNA ligase 1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P18858

UPID:

DNLI1_HUMAN

Alternative names:

DNA ligase I; Polydeoxyribonucleotide synthase [ATP] 1

Alternative UPACC:

P18858; B2RAI8; B4DTU4; Q2TB12; Q32P23

Background:

DNA ligase 1, also known as DNA ligase I and Polydeoxyribonucleotide synthase [ATP] 1, plays a pivotal role in DNA repair by sealing nicks in double-stranded DNA. It is also crucial in DNA replication and recombination processes, ensuring genomic stability and integrity. This enzyme's activity is essential for maintaining the cell's genetic information across generations.

Therapeutic significance:

DNA ligase 1's involvement in Immunodeficiency 96, a disorder characterized by recurrent infections and hypogammaglobulinemia, highlights its therapeutic potential. Targeting DNA ligase 1 could lead to innovative treatments for genetic disorders where DNA repair mechanisms are compromised, offering hope for patients with such challenging conditions.