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Virtual screening beyond the DMTA cycle: using massively-multitask regression models (MMRMs) to predict off-target activity, Mechanisms-of-action, polypharmacology and drug repurposing

26 Sep 2024
Mendocino
Lead Generation & Optimization
By transfer learning between 10,000s of assays, millions of data points, and 10 millions of experimental measurements, massively multitask modeling makes predictions comparable to 4-concentration experimental biochemical and cellular EC50s.
Predictions for millions of compounds on up to 10,000 assays provides unique information.
  • What are the strengths and weaknesses of various MMRM algorithms?
  • What are successful applications in drug discovery with examples?
  • Are there other approaches, experimental or computational, besides MMRMs?
Industry Expert
Eric Martin, Director - Computational Chemistry - Novartis