Accelerated Discovery of Novel RORγT Modulators Using an AI-Driven Platform Integrating Generative Chemistry and Mechanistic Pk Simulation

Authors: Jones J, Bachorz RA, Pastwińska J, Sałkowska A, Ratajewski M
Conference: AACR
Keywords: admet predictor, ai drug discovery, high throughput PK (HTPK), mechanistic modeling, RORγT modulators
Software: ADMET Predictor®

Abstract

  • Multiple AIDD runs were performed with varying parameters; results were combined and AIDD-generated compounds were identified in the Enamine REAL and WuXi GalaXi synthesis-on-demand libraries.
  • Initial results were used to rebuild QSAR models and a second round of AIDD was performed and compounds identified in synthesis-on-demand libraries.
  • In all, 69 molecules were synthesized and tested.

By Jeremy O Jones, Rafal A Bachorz, Joanna Pastwińska , Anna Sałkowska, Marcin Ratajewski

AACR Annual Meeting 2026, April 17th – 22nd, 2026, San Diego, CA