A review of methods for the calculation of solution free energies and the modelling of systems in solution-Reference-Cited by-同舟云学术

A review of methods for the calculation of solution free energies and the modelling of systems in solution

Published:2015 Issue:9 Volume:17 Page:6174-6191
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Skyner R. E.¹²³⁴,McDonagh J. L.¹²³⁴,Groom C. R.⁵⁶⁴,van Mourik T.¹²³⁴,Mitchell J. B. O.¹²³⁴

Affiliation:

1. School of Chemistry

2. University of St Andrews

3. St Andrews

4. UK

5. Cambridge Crystallographic Data Centre

6. Cambridge

Abstract

We discuss a multitude of methods aimed towards solvent modelling and solubility prediction, aiming to inform the reader of the options available, and outlining the various advantages and disadvantages of each approach.

Funder

Engineering and Physical Sciences Research Council

University of St Andrews

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00288E

Reference78 articles.

1. Can formulation and drug delivery reduce attrition during drug discovery and development—review of feasibility, benefits and challenges

2. Strategies to Address Low Drug Solubility in Discovery and Development

3. C. J. Cramer , Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, Chichester, 2013

4. Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

5. Solubility and partitioning I: Solubility of nonelectrolytes in water

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