Abstract:An artificial neural network (ANN) is constructed and trained for the prediction of gas to water partition coefficients of various organic compounds. The inputs of this neural network are theoretically derived from molecular descriptors that were chosen by the genetic algorithm-partial least squares (GA-PLS) feature selection technique. These descriptors are: area-weighted surface charge of hydrogen bonding donor atoms (HDCA-2), average bond order of a C atom (P C ), Kier flexibility index ()), atomic charge w… Show more
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