Machine learning for drug science

HIGHLIGHTS

• who: Walter F. de Azevedo from the Brazilian National Research Council (CNPq), Brasu00ed=lia DF, Brazil Brazil Brazil have published the Article: Machine learning for drug science, in the Journal: (JOURNAL) of April/16,/2023

SUMMARY

Consider an element of the protein space complexed with a ligand of the chemical space (CDK2 inhibitor). ML techniques can generate an SF to estimate the affinity based on the atomic coordinates. The dataset of CDK2-inhibitor complexes is split into two subsets, named training and test sets. ML techniques employ the training set to generate a . . .

 



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