Leveraging ML & Chemometrics for Small Molecule Hit ID & Triaging
Time: 2:45 pm
day: Day Two
Details:
- Facilitating HTS hit prioritization and triaging by integrating chemical clustering, predictive ML models, promiscuity profiling, and library enumeration
- Developing a user-centric, data-driven triaging platform that empowers chemists to prioritize chemical series in the hit ID stage with traceable decision-making
- Employing interactive visualization and reporting tools featuring cluster-level promiscuity analysis and a traffic light alert system to flag off-targets and liabilities
