Cargando…

Combinatorial–computational–chemoinformatics (C(3)) approach to finding and analyzing low-energy tautomers

Finding the most stable tautomer or a set of low-energy tautomers of molecules is critical in many aspects of molecular modelling or virtual screening experiments. Enumeration of low-energy tautomers of neutral molecules in the gas-phase or typical solvents can be performed by applying available org...

Descripción completa

Detalles Bibliográficos
Autores principales: Haranczyk, Maciej, Gutowski, Maciej
Formato: Texto
Lenguaje:English
Publicado: Springer Netherlands 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2886899/
https://www.ncbi.nlm.nih.gov/pubmed/20361238
http://dx.doi.org/10.1007/s10822-010-9344-6