In most research fields, computer sciences and molecular modeling are invaluable tools to guide the design and help the interpretation of experimental determinations. This is not often verified for cyclodextrin related studies, which to date have often been performed without the support of any computational aid. To fill this gap we designed and implemented a software tool, based on web technologies, consisting in a free web application (CDLig, freely accessible at https://kdd.di.unito.it/casmedchem) and a Wiki site (= a software that allows users to create, edit, and link web pages easily, http://cyclodextrins.pbwiki.com/). The web application enables the search and the deposition of data of complexes between native/substituted cyclodextrins (CDs) with various ligands (L), whereas the Wiki site favors the sharing of information among scientists working in CDs research fields. In the first version of the application two kinds of data are supported: log K (K is the association constant of a CD/L complex in [M-1]) obtained by experimental measurements, and 3D structures in mol2 format resulting either from experimental data (e.g. NMR, X-ray) or from theoretical studies. To participate to this initiative no particular computer science related skill/resource is required, apart from an Internet connection and a Web browser (e.g. Miscrosoft Explorer, Mozilla Firefox, etc.). After registration, any user can access the CDLig Wiki to gain some insights about the usage of the application and then can start searching the database and enter his own data to help the initiative to grow up. The high scientific level of the entries is guaranteed by the validation performed by an expert board of scientists affiliated with the Associazione Italiana Chimica e Tecnologia delle Ciclodestrine (http://www.cdtec.unito.it).
A free web application for sharing resources about cyclodextrin/ligand complexes
ERMONDI, Giuseppe;ESPOSITO, Roberto;CARON, Giulia
2008-01-01
Abstract
In most research fields, computer sciences and molecular modeling are invaluable tools to guide the design and help the interpretation of experimental determinations. This is not often verified for cyclodextrin related studies, which to date have often been performed without the support of any computational aid. To fill this gap we designed and implemented a software tool, based on web technologies, consisting in a free web application (CDLig, freely accessible at https://kdd.di.unito.it/casmedchem) and a Wiki site (= a software that allows users to create, edit, and link web pages easily, http://cyclodextrins.pbwiki.com/). The web application enables the search and the deposition of data of complexes between native/substituted cyclodextrins (CDs) with various ligands (L), whereas the Wiki site favors the sharing of information among scientists working in CDs research fields. In the first version of the application two kinds of data are supported: log K (K is the association constant of a CD/L complex in [M-1]) obtained by experimental measurements, and 3D structures in mol2 format resulting either from experimental data (e.g. NMR, X-ray) or from theoretical studies. To participate to this initiative no particular computer science related skill/resource is required, apart from an Internet connection and a Web browser (e.g. Miscrosoft Explorer, Mozilla Firefox, etc.). After registration, any user can access the CDLig Wiki to gain some insights about the usage of the application and then can start searching the database and enter his own data to help the initiative to grow up. The high scientific level of the entries is guaranteed by the validation performed by an expert board of scientists affiliated with the Associazione Italiana Chimica e Tecnologia delle Ciclodestrine (http://www.cdtec.unito.it).
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