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 Double-strand-break repair protein rad21 homolog 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 Double-strand-break repair protein rad21 homolog 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 Double-strand-break repair protein rad21 homolog, 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 Double-strand-break repair protein rad21 homolog. 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 Double-strand-break repair protein rad21 homolog. 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 Double-strand-break repair protein rad21 homolog 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.
Double-strand-break repair protein rad21 homolog
partner:
Reaxense
upacc:
O60216
UPID:
RAD21_HUMAN
Alternative names:
Nuclear matrix protein 1; SCC1 homolog
Alternative UPACC:
O60216; A8K0E0; Q15001; Q99568
Background:
The Double-strand-break repair protein rad21 homolog, also known as Nuclear matrix protein 1 and SCC1 homolog, plays a pivotal role in maintaining genomic stability. It is integral to the cohesin complex, ensuring sister chromatid cohesion from DNA replication in S phase to segregation in mitosis. This function is crucial for chromosome segregation, DNA repair, and preventing inappropriate recombination. Additionally, it may influence gene expression and embryonic gut development.
Therapeutic significance:
Linked to Cornelia de Lange syndrome 4 and Mungan syndrome, the protein's dysfunction underscores its potential as a therapeutic target. Understanding its role could pave the way for innovative treatments for these genetic disorders, highlighting the importance of research in this area.
