New improvements in automatic structure elucidation using the LSD (logic for structure determination) and the SISTEMAT expert systems
Tipo
Artigo
Data de publicação
2010
Periódico
Natural Product Communications
Citações (Scopus)
14
Autores
Plainchont B.
Nuzillard J.-M.
Rodrigues G.V.
Ferreira M.J.P.
Scotti M.T.
Emerenciano V.P.
Nuzillard J.-M.
Rodrigues G.V.
Ferreira M.J.P.
Scotti M.T.
Emerenciano V.P.
Orientador
Título da Revista
ISSN da Revista
Título de Volume
Membros da banca
Programa
Resumo
This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first step has been achieved towards the linking of the SISTEMAT database with the LSD structure generator. The skeletal descriptions found by the SISTEMAT programs are now easily transferred to LSD as substructural constraints. Examples of the synergy between these expert systems are given for recently reported natural products.