Atomic contributions are based on the paper by Sereina Riniker, & @dr_greg_landrum, (2013). Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods. Journal of Cheminformatics, 5(1), 43. @jcheminf https://t.co
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RT @alvascience: alvaModel provides a prediction detail interface with KNN neighbours, atomic and fragment contributions. https://t.co/3Oko…
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alvaModel provides a prediction detail interface with KNN neighbours, atomic and fragment contributions. https://t.co/3OkoKEA5c8 refs: https://t.co/CXAagpx7la by @dr_greg_landrum and https://t.co/irIQWyS8P7 #qsar #cheminformatics #moleculardescriptors #m
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Currently testing out #SimilarityMaps visualization strategy implemented in #RDKit for interpreting molecular #machinelearning models - basically a type of atom-removal sensitivity analysis https://t.co/01KLKgMz2g #jcheminf