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extended-connectivity-fingerprints

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QSAR-activity-cliff-experiments

MarkusFerdinandDablander / QSAR-activity-cliff-experiments

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Exploring QSAR Models for Activity-Cliff Prediction

machine-learning deep-learning k-nearest-neighbours morgan-fingerprints supervised-machine-learning random-forests circular-fingerprints graph-neural-networks molecular-representation multilayer-perceptrons qsar-models extended-connectivity-fingerprints molecular-property-prediction graph-isomorphism-networks activity-cliffs activity-cliff-prediction physicochemical-descriptors binding-affinity-prediction
  • Updated May 17, 2024
  • Jupyter Notebook

MarkusFerdinandDablander / ECFP-substructure-pooling-Sort-and-Slice

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Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)

hashing machine-learning feature-extraction morgan-fingerprints supervised-machine-learning information-entropy circular-fingerprints unsupervised-feature-selection extended-connectivity-fingerprints set-functions molecular-property-prediction supervised-feature-selection hash-based-folding sort-and-slice substructure-pooling molecular-featurisation feature-pooling set-vectorisation mutual-information-maximisation filtered-circular-fingerprints
  • Updated Oct 26, 2024
  • Jupyter Notebook

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