{ "_id": "6a3bdb8f5cdecea1d6838ce9", "Package": "gaQSAR", "Type": "Package", "Title": "QSAR Modelling Using Genetic Algorithm Based Variable Selection", "Version": "1.2.3", "Authors@R": "person(\"Jos\", \"Hageman\", email = \"jos.hageman@wur.nl\", role = c(\"aut\", \"cre\"))", "Description": "Implements genetic algorithm-based variable selection for\nbuilding quantitative structure-activity relationship (QSAR)\nmodels. The package provides a workflow for selecting optimal\npredictor subsets from large descriptor spaces using\nleave-one-out cross-validation (LOOCV) with Q2 as the fitness\ncriterion. Features include automatic handling of\nmulticollinearity via variance inflation factor (VIF)\nthresholding, customizable genetic algorithm operators, and\ndiagnostic tools for model evaluation. Supports both training\nset optimization and external validation, plus nested (double)\ncross-validation for unbiased performance estimation and\npredictor stability diagnostics. Built-in visualization\nfunctions include Q2 curves and Williams plots to assess model\napplicability domain. The method is demonstrated in papers\npredicting antibacterial activity by Araya-Cloutier et al.\n(2018) and Kalli et al. (2021)\n.", "License": "GPL-3", "Encoding": "UTF-8", "VignetteBuilder": "knitr", "URL": "https://github.com/joshageman/gaQSAR", "BugReports": "https://github.com/joshageman/gaQSAR/issues", "NeedsCompilation": "no", "Author": "Jos Hageman [aut, cre]", "Maintainer": "Jos Hageman ", "Config/roxygen2/version": "8.0.0", "Packaged": { "Date": "2026-06-24 13:25:45 UTC", "User": "root" }, "Repository": "https://cran.r-universe.dev", "Date/Publication": "2026-06-24 08:20:07 UTC", "RemoteUrl": "https://github.com/cran/gaQSAR", "RemoteRef": "HEAD", "RemoteSha": "fca1d03eed57c6cdf2e6d8b17e9d9ed9b7be5021", "MD5sum": "489b05edcc5e109e9f2a9cbfe15434a4", "_user": "cran", "_type": "src", "_file": "gaQSAR_1.2.3.tar.gz", "_fileid": "16f60f612492092a65c7415ae208cfc72c581868c0c63a9bd9dfe0c530fc012b", "_filesize": 277093, "_sha256": "16f60f612492092a65c7415ae208cfc72c581868c0c63a9bd9dfe0c530fc012b", "_created": "2026-06-24T13:25:45.000Z", "_published": "2026-06-24T13:28:47.378Z", "_distro": "resolute", 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