Combined Chemoinformatics Approach to Solvent Library Design Using clusterSim and Multidimensional Scaling.
J Chem Inf Model
; 57(8): 1807-1815, 2017 08 28.
Article
en En
| MEDLINE
| ID: mdl-28666389
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.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Solventes
/
Informática
/
Bibliotecas de Moléculas Pequeñas
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2017
Tipo del documento:
Article