- π Hi, Iβm @Jianmin Wang(ηε»Ίζ°)
- π Iβm interested in drug discovery and development, data science, artificial intelligence, etc.
- π± Iβm currently learning ...
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- π« E-mail: [email protected]
aspirincode / adme_tox Goto Github PK
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Python script that implements a random forest algorithm to predict several ADME-Tox classifications of bioactive molecules accompanied with a visualization technique called Uniform Manifold Approximation Projection (UMAP) [1]. This work is an amalgamation of previous great work by fellow researchers [2-5] with an extension towards our own research on predicting molecular ion fragmentation by a mass spectrometer (MS). In particular, we investigated the impact of different molecular encodings on the algorithm's prediction accuracy, sensitivity and specificity.
License: BSD 3-Clause "New" or "Revised" License