Feature reduction for molecular similarity searching based on autoencoder deep learning

• Main Authors: Nasser, Maged, Salim, Naomie, Saeed, Faisal, Basurra, Shadi, Rabiu, Idris, Hamza, Hentabli, Alsoufi, Muaadh A.
• Format: Article
• Language: English
• Published: MDPI 2022
• Subjects: QA75 Electronic computers. Computer science
• Online Access: http://eprints.utm.my/id/eprint/101240/1/NaomieSalim2022_FeatureReductionforMolecularSimilaritySearching.pdf; http://eprints.utm.my/id/eprint/101240/; http://dx.doi.org/10.3390/biom12040508
• Institution: Universiti Teknologi Malaysia

The concept of molecular similarity has been commonly used in rational drug design, where structurally similar molecules are examined in molecular databases to retrieve functionally similar molecules. The most used conventional similarity methods used two-dimensional (2D) fingerprints to evaluate th...