Molecular descriptors handbook

R. Todeschini, V Consonni, Handbook of Molecular Descriptors. Wiley-VCH, Weinheim, 2002. 

WHIM descriptors Weighted Holistic Invariant Molecular descriptors) are discussed in detail in the Handbook, Chapter XIII, Section 2 [48, 49]. 

R. Todeschini, V Consormi, Handbook of Molecular Descriptors, in Methods and Principles in Medicinal Chemistry, Vol. 11, R. Mannhold, H. Kubinyi, H. Timmerman (eds.), Wiley-VCH, Weinheim, 2000. 

Todeschini R, Consonni V. Handbook of molecular descriptors. Berlin Wiley-VCH, 2000. 

The major differences between behavior profiles of organic chemicals in the environment are attributable to their physical-chemical properties. The key properties are recognized as solubility in water, vapor pressure, the three partition coefficients between air, water and octanol, dissociation constant in water (when relevant) and susceptibility to degradation or transformation reactions. Other essential molecular descriptors are molar mass and molar volume, with properties such as critical temperature and pressure and molecular area being occasionally useful for specific purposes. A useful source of information and estimation methods on these properties is the handbook by Boethling and Mackay (2000). 

Methods to predict the hydrolysis rates of organic compounds for use in the environmental assessment of pollutants have not advanced significantly since the first edition of the Lyman Handbook (Lyman et al., 1982). Two approaches have been used extensively to obtain estimates of hydrolytic rate constants for use in environmental systems. The first and potentially more precise method is to apply quantitative structure/activity relationships (QSARs). To develop such predictive methods, one needs a set of rate constants for a series of compounds that have systematic variations in structure and a database of molecular descriptors related to the substituents on the reactant molecule. The second and more widely used method is to compare the target compound with an analogous compound or compounds containing similar functional groups and structure, to obtain a less quantitative estimate of the rate constant. 

Todeschini R, Consonni V (2000) Handbook of molecular descriptors. In Mannhold R, Kubinyi H, Timmerman H (eds), Methods and principles in medicinal chemistry 11. WILEY-VCH, Weinheim. Walters WP, Stahl MT, Murcko MA (1998) Virtual screening — and overview. Drug Discov Today 3 160—178. Ward JH (1963) Hierarchical grouping to optimize an objective function. J Am Stat Assoc 58 236—244. Warmuth MK, Liao J, Ratsch G et al. (2003) Active learning with support vector machines in the drug discovery process. J Chem Inf Comput Sci 43 667—673. 

Todeschini, R. et al., Eds. 2000. Handbook of Molecular Descriptors. New York Wiley-VCH. 

Handbook of Molecular Descriptors Roberto Todeschioi and Viviana Consonni WILEY-VCH Verlag GmbH, 2000... 

With these purposes in mind, the Authors conceived this Handbook of Molecular Descriptors as an encyclopedic guide to molecular descriptors. 

The Handbook of Molecular Descriptors collects the definitions, formulas and short comments of molecular descriptors known in chemical literature, our intention being to consider all the known molecular descriptors. The definitions of technical terms, around 1800 in all, are organized in alphabetical order. The importance of a molecular descriptor definition is not related to its length. Only a few old descriptors, abandoned... 

Many molecular descriptors have been grouped into classes using a mixed taxonomy based on different points of view, in keeping with the leading idea of the Handbook to promote learning by comparison. Descriptors have been often distinguished by their physico-chemical meaning or the specific mathematical tool used for their calculation. 

Some basic concepts and definitions of statistics, chemometrics, algebra, graph theory, similarity/diversity, which are fundamental tools in the development and application of molecular descriptors, are also presented in the Handbook in some detail. More attention has been paid to information content, multivariate correlation, model complexity, variable selection, and parameters for model quality estimation, as these are the characteristic components of modern QSAR/QSPR modelling. 

The idea of producing a Handbook of Molecular Descriptors was welcomed by several colleagues whom we warmly thank for their suggestions, revisions, bibliographic information, and moral support. We particularly thank Alexander Balaban,... 

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