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Molecular Descriptors for Chemoinformatics As every chemist knows,
there is a direct (if complex) relationship between the molecular
structure of a compound and its chemical behavior. Predicting such
behavior is possible by an abstract representation of its structure
in terms of chemical similarity parameters, socalled
‘descriptors’. These are most useful in predicting the
pharmacological properties of drug candidates, but are also used in
predicting reactivity, toxicity and other important chemical
characteristics. The number-one reference on the topic now contains
a wealth of new data: The entire relevant literature over the past
eight years has been pain-stakingly surveyed, resulting in hundreds
of new descriptors being added to the list, and some 3,000 new
references in the bibliography section. Volume 1 contains an
alphabetical listing of around 3300 terms for the chemoinformatic
analysis of chemical compound properties, while the second volume
contains 6343 references selected from 450 journals with about 7000
authors quoted covering the period from the beginning of molecular
descriptor research until the year 2008. In this second edition,
several sections have been completely rewritten and organized in a
more effective way. The greatly expanded introductory section now
contains several “walk-through” reading lists of selected
keywords to make the data even more accessible for novice users.
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