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 Prostate-specific antigen 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 Prostate-specific antigen 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 Prostate-specific antigen, 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 Prostate-specific antigen. 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 Prostate-specific antigen. 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 Prostate-specific antigen 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.
Prostate-specific antigen
partner:
Reaxense
upacc:
P07288
UPID:
KLK3_HUMAN
Alternative names:
Gamma-seminoprotein; Kallikrein-3; P-30 antigen; Semenogelase
Alternative UPACC:
P07288; C9JXH3; G3V0H4; G3XAE3; Q15096; Q16272; Q86TG8; Q8IXI4
Background:
Prostate-specific antigen (PSA), also known as Kallikrein-3, plays a crucial role in male reproductive biology. It is responsible for hydrolyzing semenogelin-1, leading to the liquefaction of the seminal coagulum. This process is vital for sperm motility and fertility. PSA is also recognized by its alternative names, including Gamma-seminoprotein, P-30 antigen, and Semenogelase, highlighting its multifaceted role in seminal fluid dynamics.
Therapeutic significance:
Understanding the role of Prostate-specific antigen could open doors to potential therapeutic strategies. Its unique function in semen liquefaction and implications in male fertility underscore its importance in reproductive health research. While its direct involvement in diseases is not specified, the exploration of PSA's biological functions could illuminate novel pathways for therapeutic intervention.
