Molecular 'descriptors are the final result of logic and mathematical procedures which transform chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment. The number of molecular descriptors is tremendously increased in the last decades, due to their fundamental role in modelling and understanding the relationships between chemicals and physico-chemical properties, biological activities, toxicological behaviour, environmental impact, analytical measurements. A free web-based database, named the MOLE db - Molecular Descriptors Database (http://michem.disat.unimib.it/mole-db/) was recently implemented; it is comprised of 1124 molecular descriptors calculated on 234773 molecules derived from the NCI database. This database is intended as a research and teaching tool, allowing to search for a specific group of molecules and analyse the corresponding values of molecular descriptors. Basically, the database allows the user to search for a specific group of molecules, view the corresponding values of selected molecular descriptors, and save in an output file the values of a set of molecular descriptors.

Ballabio, D., Manganaro, A., Consonni, V., Mauri, A., & Todeschini, R. (2009). Introduction to MOLE DB - on-line Molecular Descriptors Database. MATCH, 62(1), 199-207.

Introduction to MOLE db - On-line Molecular descriptors database

BALLABIO, DAVIDE;CONSONNI, VIVIANA;MAURI, ANDREA;TODESCHINI, ROBERTO
2009

Abstract

Molecular 'descriptors are the final result of logic and mathematical procedures which transform chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment. The number of molecular descriptors is tremendously increased in the last decades, due to their fundamental role in modelling and understanding the relationships between chemicals and physico-chemical properties, biological activities, toxicological behaviour, environmental impact, analytical measurements. A free web-based database, named the MOLE db - Molecular Descriptors Database (http://michem.disat.unimib.it/mole-db/) was recently implemented; it is comprised of 1124 molecular descriptors calculated on 234773 molecules derived from the NCI database. This database is intended as a research and teaching tool, allowing to search for a specific group of molecules and analyse the corresponding values of molecular descriptors. Basically, the database allows the user to search for a specific group of molecules, view the corresponding values of selected molecular descriptors, and save in an output file the values of a set of molecular descriptors.
Articolo in rivista - Articolo scientifico
database; chemoinformatica; descrittori molecolari
English
199
207
Ballabio, D., Manganaro, A., Consonni, V., Mauri, A., & Todeschini, R. (2009). Introduction to MOLE DB - on-line Molecular Descriptors Database. MATCH, 62(1), 199-207.
Ballabio, D; Manganaro, A; Consonni, V; Mauri, A; Todeschini, R
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/5062
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