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InformaticsMatters / squonk

Squonk platform and computational notebook
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Implement new MPS services for Sygnature #106

Closed tdudgeon closed 4 years ago

tdudgeon commented 4 years ago

Gupta et al. J. Med. Chem. 2019, 62, 9824−9836. DOI: 10.1021/acs.jmedchem.9b01220 DeGoey et al. J. Med. Chem. 2018, 61, 2636−2651. DOI: 10.1021/acs.jmedchem.7b00717

tdudgeon commented 4 years ago

The pKa selection for the BBB calculation was updated at the request of Sygnature. https://github.com/InformaticsMatters/squonk/commit/6d99791c4677f86eb1f732105c12afd3a8cb4212