The application of AI-driven Drug Discovery technology for molecular optimization of nuclear receptor ligands

Authors: Bachorz RA
Conference: Congress of the Polish Chemical Society
Keywords: admet predictor, AI-Driven Drug Design, nuclear receptor, QSAR model
Software: ADMET Predictor®
Division: Simulations Plus

Agenda

  • ADMET Predictor® as a de novo drug design environment
    • Available capabilities
    • Properties
  • AIDD: Artificial Intelligence Drug Design
    •  Key principles
    • Chemically intelligent SMIRKS transformation
  • Practical use case: nuclear receptors agonists
    • Proposed workflow
    • QSAR model
    • Results
  • Summary

By Rafał A. Bachorz

65th Congress of the Polish Chemical Society, Sept 18th-22nd,2023, Torun, Poland