Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations-Reference-Cited by-同舟云学术

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Published:2019-11-27 Issue:4 Volume:34 Page:443-451
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Zamora William J.,Pinheiro Silvana,German Kilian,Ràfols Clara,Curutchet Carles,Luque F. Javier^ORCID

Funder

Ministerio de Economía, Industria y Competitividad, Gobierno de España

Generalitat de Catalunya

Consorci de Serveis Universitaris de Catalunya

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-019-00262-4.pdf

Reference50 articles.

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2. van de Waterbeemd H, Lennernäs H, Arturssin P (eds) (2003) Drug bioavailability: estimation of solubility, permeability, absorption and bioavailability. Wiley-VCH, Weinheim

3. Caron G, Ermondi G, Scherer RA (2007) Lipophilicity, polarity, and hydrophobicity. In: Taylor JB, Triggle DJ (eds) Comprehensive medicinal chemistry. Elsevier Science, Oxford, pp 425–452

4. Muñoz-Muriedas J (2012) Bioavailability prediction at early drug discovery stages: In vitro assays and simple physico-chemical rules. In: Luque FJ, Barril X (eds) Physico-chemical and computational approaches to drug discovery. Royal Society of Chemistry, Cambridge, pp 104–127

5. Leo A, Hansch C, Elkins D (1971) Partition coefficients and their uses. Chem Rev 71:525–616

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