Ankyrin repeat and SOCS box protein 10

Ankyrin repeat and SOCS box protein 10 - 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 Ankyrin repeat and SOCS box protein 10 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 Ankyrin repeat and SOCS box protein 10 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 Ankyrin repeat and SOCS box protein 10, 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 Ankyrin repeat and SOCS box protein 10. 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 Ankyrin repeat and SOCS box protein 10. 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 Ankyrin repeat and SOCS box protein 10 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.

Ankyrin repeat and SOCS box protein 10

partner:

Reaxense

upacc:

Q8WXI3

UPID:

ASB10_HUMAN

Alternative names:

Alternative UPACC:

Q8WXI3; A0AVH0; Q6ZUL6

Background:

Ankyrin repeat and SOCS box protein 10 plays a crucial role in cellular processes as a potential component of a SCF-like ECS E3 ubiquitin-protein ligase complex. This complex is pivotal for the ubiquitination and subsequent proteasomal degradation of target proteins, regulating protein turnover and function.

Therapeutic significance:

Given its involvement in primary open angle glaucoma (POAG), a condition characterized by optic nerve damage and visual field defects, Ankyrin repeat and SOCS box protein 10 presents a promising target for therapeutic intervention. Understanding its role could open doors to novel strategies for managing this asymptomatic yet vision-threatening disease.