The Difficulty with Data: Considerations for Training Your AI/ML Algorithms for Drug Discovery
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The Difficulty with Data: Considerations for Training Your AI/ML Algorithms for Drug Discovery

Authors: Jones J
Keywords: absorption distribution metabolism and excretion (ADME), AI-Driven Drug Design, computer aided drug design (CADD), early drug discovery, in silico prediction, machine learning (ML), pharmacokinetic (PK) properties
Software: ADMET Predictor®, GastroPlus®
Division: Cheminformatics

Effective de novo drug design is a long-standing but elusive goal for computational chemistry.