AI-ACCELERATED DRUG DISCOVERY

DNA-directed DNA/RNA polymerase mu

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

DNA-directed DNA/RNA polymerase mu - 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 DNA-directed DNA/RNA polymerase mu 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 DNA-directed DNA/RNA polymerase mu 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 DNA-directed DNA/RNA polymerase mu, 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 DNA-directed DNA/RNA polymerase mu. 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 DNA-directed DNA/RNA polymerase mu. 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 DNA-directed DNA/RNA polymerase mu 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.

DNA-directed DNA/RNA polymerase mu

partner:

Reaxense

upacc:

Q9NP87

UPID:

DPOLM_HUMAN

Alternative names:

Terminal transferase

Alternative UPACC:

Q9NP87; D3DVK4; Q6P5X8; Q86WQ9

Background:

DNA-directed DNA/RNA polymerase mu, also known as Terminal transferase, plays a crucial role in the repair of DNA double-strand breaks through non-homologous end joining (NHEJ). It is instrumental in the immunoglobulin light chain gene rearrangement during V(D)J recombination, a process vital for the diversity of the immune response.

Therapeutic significance:

Understanding the role of DNA-directed DNA/RNA polymerase mu could open doors to potential therapeutic strategies. Its involvement in DNA repair and immune system development positions it as a key target for enhancing genomic stability and treating immunodeficiencies.

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