title: Informatics, machine learning and computational medicinal chemistry.
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.
authors: Centre for Biomolecular Sciences, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK. jbom@st-andrews.ac.uk
authors: John B O
authors: JB
authors: Mitchell
mesh_terms: D001185:Artificial Intelligence; D002626:Chemistry, Pharmaceutical; D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology; D003198:Computer Simulation; D015195:Drug Design; D048088:Informatics; D008024:Ligands; D011506:Proteins / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
chemical_list: D008024:Ligands; D011506:Proteins