CALCULATING LOG POCT FROM STRUCTURES

By A. Leo. 1993

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1. Emma L. Schymanski
2. Christoph Ruttkies
3. Juliane Hollender
4. L. Benet
5. Tudor I. Oprea
6. Fabio Broccatelli
7. Steffen Neumann
8. Sebastian Wolf

Citations in the corpus

• MetFrag relaunched: incorporating strategies beyond in silico fragmentation (2016, methodology): “By default, the log P is calculated using the XlogP algorithm in the CDK library [36, 48, 49].”
• BDDCS Applied to Over 900 Drugs (2011, methodology): “Thus, for each compound in the tables, we also include: the molecular weight of the listed compound; the calculated LogP (CLogP) using the method of Leo (40); the number of hydrogen bond donors (HDo) for the active moiety; the number of hydrogen bond acceptors (HAc) for the active moiety; the polar ”