AI-ACCELERATED DRUG DISCOVERY

Flap endonuclease GEN homolog 1

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Flap endonuclease GEN homolog 1 - Focused Library Design

Available from Reaxense

This protein is integrated into the Receptor.AI ecosystem as a prospective target with high therapeutic potential. We performed a comprehensive characterization of Flap endonuclease GEN homolog 1 including:

1. LLM-powered literature research

Our custom-tailored LLM extracted and formalized all relevant information about the protein from a large set of structured and unstructured data sources and stored it in the form of a Knowledge Graph. This comprehensive analysis allowed us to gain insight into Flap endonuclease GEN homolog 1 therapeutic significance, existing small molecule ligands, relevant off-targets, and protein-protein interactions.

 Fig. 1. Preliminary target research workflow

2. AI-Driven Conformational Ensemble Generation

Starting from the initial protein structure, we employed advanced AI algorithms to predict alternative functional states of Flap endonuclease GEN homolog 1, including large-scale conformational changes along "soft" collective coordinates. Through molecular simulations with AI-enhanced sampling and trajectory clustering, we explored the broad conformational space of the protein and identified its representative structures. Utilizing diffusion-based AI models and active learning AutoML, we generated a statistically robust ensemble of equilibrium protein conformations that capture the receptor's full dynamic behavior, providing a robust foundation for accurate structure-based drug design.

 Fig. 2. AI-powered molecular dynamics simulations workflow

3. Binding pockets identification and characterization

We employed the AI-based pocket prediction module to discover orthosteric, allosteric, hidden, and cryptic binding pockets on the protein’s surface. Our technique integrates the LLM-driven literature search and structure-aware ensemble-based pocket detection algorithm that utilizes previously established protein dynamics. Tentative pockets are then subject to AI scoring and ranking with simultaneous detection of false positives. In the final step, the AI model assesses the druggability of each pocket enabling a comprehensive selection of the most promising pockets for further targeting.

 Fig. 3. AI-based binding pocket detection workflow

4. AI-Powered Virtual Screening

Our ecosystem is equipped to perform AI-driven virtual screening on Flap endonuclease GEN homolog 1. With access to a vast chemical space and cutting-edge AI docking algorithms, we can rapidly and reliably predict the most promising, novel, diverse, potent, and safe small molecule ligands of Flap endonuclease GEN homolog 1. This approach allows us to achieve an excellent hit rate and to identify compounds ready for advanced lead discovery and optimization.

 Fig. 4. The screening workflow of Receptor.AI

Receptor.AI, in partnership with Reaxense, developed a next-generation technology for on-demand focused library design to enable extensive target exploration.

The focused library for Flap endonuclease GEN homolog 1 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.

Flap endonuclease GEN homolog 1

partner:

Reaxense

upacc:

Q17RS7

UPID:

GEN_HUMAN

Alternative names:

-

Alternative UPACC:

Q17RS7; Q17RS9; Q6ZN37

Background:

Flap endonuclease GEN homolog 1 is a pivotal enzyme in DNA repair and homologous recombination, known for its role in resolving Holliday junctions (HJs). These junctions are critical intermediates formed during DNA replication and repair, necessitating precise enzymatic action for chromosome stability. The enzyme operates through a unique nick and counter-nick mechanism, introducing cuts across the junction to facilitate the ligation of nicked duplex products. Its activity is not limited to HJs but extends to 5'-flap and replication fork DNA substrates, showcasing a versatile role in genomic maintenance.

Therapeutic significance:

Understanding the role of Flap endonuclease GEN homolog 1 could open doors to potential therapeutic strategies. Its central function in DNA repair mechanisms positions it as a key target for interventions in genetic disorders and cancer, where DNA repair pathways often go awry. Enhancing or inhibiting its activity could pave the way for novel treatments aimed at correcting defective DNA repair processes.

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