Navigating Synthon Space: Property-Driven Molecular Optimization for Pharmacokinetics

Authors: Bachorz RA
Conference: ICCS
Keywords: admet predictor, compound design, drug-like compounds, early drug discovery, HTPK profiling
Software: ADMET Predictor®
Division: Cheminformatics

Agenda

  • The Complexity of Chemical Space
  • Synthons as a Smarter Representation
  • PK Profiling with ADMET Predictor
  • Multicriteria Decision Analysis with VIKOR
  • SynthonForgePlus–multiobjective generative chemistry framework
  • Workflow and Implementation
  • Use Case:
    • RORγ Agonist Optimization (unconstrained) with 3 objectives
    • RORγ Agonist Optimization (targeted) with 4 objectives
  • Summary & Outlook

By Rafał A. Bachor

International Conference on Chemical Structures (ICCS), June 1-5, 2025 Noordwijkerhout, Netherlands