{"title":"Compression of molecular fingerprints with autoencoder networks.","authors":"Gisbert Schneider, Agnieszka Ilnicka","doi":"10.1002/minf.202300059","DOIUrl":null,"url":null,"abstract":"<p><p>Several binary molecular fingerprints were compressed using an autoencoder neural network. We analyzed the impact of compression on fingerprint performance in downstream classification and regression tasks. Classifiers trained on compressed fingerprints were negligibly affected. Regression models benefitted from compression, especially of long fingerprints (Morgan, RDK). However, their performance dropped rapidly for compression levels exceeding 90 %. Property co-learning positively influenced the predictive power of the compressed fingerprints, with a mean score improvement up to 20 %, suggesting that autoencoder compression with property co-learning biases the molecular representation toward the predicted target, facilitating downstream training.</p>","PeriodicalId":18853,"journal":{"name":"Molecular Informatics","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Informatics","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1002/minf.202300059","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 2
Abstract
Several binary molecular fingerprints were compressed using an autoencoder neural network. We analyzed the impact of compression on fingerprint performance in downstream classification and regression tasks. Classifiers trained on compressed fingerprints were negligibly affected. Regression models benefitted from compression, especially of long fingerprints (Morgan, RDK). However, their performance dropped rapidly for compression levels exceeding 90 %. Property co-learning positively influenced the predictive power of the compressed fingerprints, with a mean score improvement up to 20 %, suggesting that autoencoder compression with property co-learning biases the molecular representation toward the predicted target, facilitating downstream training.
期刊介绍：
Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010.
Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation.
The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.
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