Use of machine learning approaches for novel drug discovery.

  title={Use of machine learning approaches for novel drug discovery.},
  author={Ang{\'e}lica Nakagawa Lima and Eric Allison Philot and Gustavo Henrique Goulart Trossini and Luis P. B. Scott and Vin{\'i}cius Gonçalves Maltarollo and K{\'a}thia M. Hon{\'o}rio},
  journal={Expert opinion on drug discovery},
  volume={11 3},
INTRODUCTION The use of computational tools in the early stages of drug development has increased in recent decades. Machine learning (ML) approaches have been of special interest, since they can be applied in several steps of the drug discovery methodology, such as prediction of target structure, prediction of biological activity of new ligands through model construction, discovery or optimization of hits, and construction of models that predict the pharmacokinetic and toxicological (ADMET… CONTINUE READING
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