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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...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer Netherlands
2010
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| 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 |