We present the first application of machine learning on per- and polyfluoroalkyl substances (PFAS) for predicting and rationalizing carbon–fluorine (C–F) bond dissociation energies to aid in their eff

Figshare2019-09-09 更新00

Androgen Receptor - Morgan Fingerprints

化学信息学

药物靶点预测

Dataset containing a Flame QSAR model for predicting Androgen Receptor activation. The model is described in the metadata.txt file. The ar_FPs_v000006.tgz file can be imported into any instance of the

NIAID Data Ecosystem20

List of 552 Mycotoxins and associated Smiles and JOELib descriptors

化学信息学

真菌毒素风险评估

Mycotoxin list containing 552 compounds was created from a literature search. From the compound names, simplified molecular-input line-entry system (Smiles) data were automatically retrieved using the

Zenodo2022-02-05 更新00

Gauche datasets used in MolDAIS

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