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Abstract QSAR models capable of predicting biological, toxicity, and pharmacokinetic properties were widely used to search lead bioactive molecules in chemical databases. The dataset’s preparation to build these models has a strong influence on the quality of the generated models, and sampling requires that the original dataset be divided into training (for model training) and test (for statistical evaluation) sets.
[Submitted on 31 Jul 2020] Authors:Rafael Gomes Mantovani, André Luis Debiaso Rossi, Edesio Alcobaça, Jadson Castro Gertrudes, Sylvio Barbon Junior, André Carlos Ponce de Leon Ferreira de Carvalho Download PDF Abstract: Machine Learning (ML) algorithms have been successfully employed by a vast range of practitioners with different backgrounds.
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