Informatics, machine learning and computational medicinal chemistry

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11 Citations (Scopus)

Abstract

This article reviews the use of informatics and computational chemistry methods in medicinal chemistry, with special consideration of how computational techniques can be adapted and extended to obtain more and higher-quality information. Special consideration is given to the computation of protein ligand binding affinities, to the prediction of off-target bioactivities, bioactivity spectra and computational toxicology, and also to calculating absorption-, distribution-, metabolism- and excretion-relevant properties, such as solubility.

Original languageEnglish
Pages (from-to)451-467
Number of pages17
JournalFuture Medicinal Chemistry
Volume3
Issue number4
DOIs
Publication statusPublished - Mar 2011

Keywords

  • PROTEIN-LIGAND INTERACTIONS
  • IN-SILICO PREDICTION
  • ULTRAFAST SHAPE-RECOGNITION
  • SUPPORT VECTOR MACHINES
  • HYDRATION FREE-ENERGIES
  • EMPIRICAL SCORING FUNCTIONS
  • SIMILAR BIOLOGICAL-ACTIVITY
  • SOLVATION FREE-ENERGIES
  • AQUEOUS SOLUBILITY
  • DRUG SOLUBILITY

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