AI-ACCELERATED DRUG DISCOVERY
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 H/ACA ribonucleoprotein complex subunit 3 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 H/ACA ribonucleoprotein complex subunit 3 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 H/ACA ribonucleoprotein complex subunit 3, 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 H/ACA ribonucleoprotein complex subunit 3. 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 H/ACA ribonucleoprotein complex subunit 3. 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 H/ACA ribonucleoprotein complex subunit 3 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.
H/ACA ribonucleoprotein complex subunit 3
partner:
Reaxense
upacc:
Q9NPE3
UPID:
NOP10_HUMAN
Alternative names:
Nucleolar protein 10; Nucleolar protein family A member 3; snoRNP protein NOP10
Alternative UPACC:
Q9NPE3
Background:
H/ACA ribonucleoprotein complex subunit 3, also known as Nucleolar protein 10, plays a crucial role in ribosome biogenesis and telomere maintenance. It is a part of the H/ACA small nucleolar ribonucleoprotein (snoRNP) complex, facilitating the pseudouridylation of rRNA, which stabilizes the conformation of rRNAs. Additionally, it aids in the processing or intranuclear trafficking of TERC, essential for telomerase activity.
Therapeutic significance:
The protein's malfunction is linked to Dyskeratosis congenita, autosomal recessive, 1, a rare disorder characterized by bone marrow failure and other systemic manifestations. Understanding the role of H/ACA ribonucleoprotein complex subunit 3 could open doors to potential therapeutic strategies for this condition.
