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 SCY1-like protein 2 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 SCY1-like protein 2 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 SCY1-like protein 2, 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 SCY1-like protein 2. 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 SCY1-like protein 2. 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 SCY1-like protein 2 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.
SCY1-like protein 2
partner:
Reaxense
upacc:
Q6P3W7
UPID:
SCYL2_HUMAN
Alternative names:
Coated vesicle-associated kinase of 104 kDa
Alternative UPACC:
Q6P3W7; A8KAB5; Q96EF4; Q96ST4; Q9H7V5; Q9NVH3; Q9P2I7
Background:
SCY1-like protein 2, also known as the Coated vesicle-associated kinase of 104 kDa, plays a pivotal role in cellular processes. It is involved in the AP2-containing clathrin coat regulation, crucial for clathrin-dependent trafficking at the plasma membrane, TGN, and endosomal system. Additionally, it potentially acts as a serine/threonine-protein kinase, influencing the beta2-subunit of the plasma membrane adapter complex AP2 and other proteins. Its role in regulating excitatory receptors at synapses underscores its importance in neuronal function, signaling, and brain development.
Therapeutic significance:
SCY1-like protein 2's involvement in Arthrogryposis multiplex congenita 4, a severe developmental condition, highlights its therapeutic significance. Understanding its role could pave the way for innovative treatments for this and potentially other neurological disorders.
