Prediction of chemical compounds properties using a deep learning model

Mykola Galushka, Chris Swain, Fiona Browne, Maurice Mulvenna, RR Bond, Darren Gray

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The discovery of new medications in a cost- effective manner has become the top priority for many pharmaceutical companies. Despite decades of innovation, many of their processes arguably remain relatively inefficient. One such process is the prediction of biological activity. This paper describes a new deep learning model, capable of conducting a preliminary screening of chemical compounds in-silico. The model has been constructed using a variation autoencoder to generate chemical compound fingerprints, which have been used to create a regression model to predict their LogD prop- erty and a classification model to predict binding in selected assays from the ChEMBL dataset. The con- ducted experiments demonstrate accurate prediction of the properties of chemical compounds using their structural definition and also provide several opportunities to improve this model in the future.
Original languageEnglish
Number of pages22
JournalNeural Computing and Applications
Early online date4 Jun 2021
Publication statusE-pub ahead of print - 4 Jun 2021


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