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Published on: April 8, 2020
Combined Chemoinformatics Approach to Solvent Library Design Using clusterSim and Multidimensional Scaling
Andrea Johnston1, Rajni Bhardwaj-Miglani1, Rajesh Gurung1
1EPSRC Centre for Innovative Manufacturing in Continuous Manufacturing and Crystallisation and ‡EPSRC Doctoral Training Centre in Continuous Manufacturing and Crystallisation c/o Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , Technology and Innovation Centre, 99 George Street, Glasgow G1 1RD, United Kingdom.
Abstract:
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.
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