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 Ectodysplasin-A 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 Ectodysplasin-A 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 Ectodysplasin-A, 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 Ectodysplasin-A. 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 Ectodysplasin-A. 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 Ectodysplasin-A 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.
Ectodysplasin-A
partner:
Reaxense
upacc:
Q92838
UPID:
EDA_HUMAN
Alternative names:
Ectodermal dysplasia protein
Alternative UPACC:
Q92838; A0AUZ2; A2A337; B7ZLU2; B7ZLU4; O75910; Q5JS00; Q5JUM7; Q9UP77; Q9Y6L0; Q9Y6L1; Q9Y6L2; Q9Y6L3; Q9Y6L4
Background:
Ectodysplasin-A, also known as Ectodermal dysplasia protein, plays a pivotal role in the development of ectodermal organs through epithelial-mesenchymal signaling. It activates the DEATH-domain containing receptors EDAR and EDA2R, essential for morphogenesis. Additionally, it may contribute to cell adhesion processes.
Therapeutic significance:
Ectodysplasin-A is crucial in understanding Ectodermal dysplasia 1, hypohidrotic, X-linked, and selective tooth agenesis, X-linked, 1. These conditions, caused by gene variants affecting Ectodysplasin-A, highlight its potential as a target for therapeutic intervention, promising advancements in treatment strategies.
