Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
5 years ago

Combined Chemoinformatics Approach to Solvent Library Design Using clusterSim and Multidimensional Scaling

Combined Chemoinformatics Approach to Solvent Library Design Using clusterSim and Multidimensional Scaling
Rajni Bhardwaj-Miglani, Andrea Johnston, Rajesh Gurung, Alastair J. Florence, Blair. F. Johnston, Antony D. Vassileiou
Reported here is a rational approach for the selection of solvents intended for use in physical form screening based on a novel chemoinformatics analysis of solvent properties. A comprehensive assessment of eight clustering methods was carried out on a series of 94 solvents described by calculated molecular descriptors using the clusterSim package in R. The effectiveness of clustering methods was evaluated using a range of statistical measures as well as increasing efficiency of solid form discovery using a cluster-based solvent selection approach. Multidimensional scaling was used to illustrate cluster analysis on a two-dimensional solvent map. The map presented here is a valuable tool to aid efficient solvent selection in physical form screens. This tool is equally applicable to any scientific area which requires a solubility dependent decision on solvent choice.

Publisher URL: http://dx.doi.org/10.1021/acs.jcim.7b00038

DOI: 10.1021/acs.jcim.7b00038

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