Roberto Todeschini is full professor of chemometrics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy), where he constituted the Milano Chemometrics and QSAR Research Group. His main research activities concern chemometrics in all its aspects, QSAR, molecular deillegalscriptors, multicriteria decision making and software development. President of the International Academy of Mathematical Chemistry, president of the Italian Chemometric Society and "ad honorem" professor of the University of Azuay (Cuenca, Ecuador), he is author of more than 170 publications in international journals and of the books "The Data Analysis Handbook", by I.E. Frank and R. Todeschini, 1994; and "Handbook of Molecular Deillegalscriptors", by R. Todeschini and V. Consonni, 2000.Viviana Consonni received her PhD in chemical sciences from the University of Milano in 2000 and is now full researcher of chemometrics and chemoinformatics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy). She is a member of the Milano Chemometrics and QSAR Research Group and has 10 years experience in multivariate analysis, QSAR, molecular deillegalscriptors, multicriteria decision making, and software development. She is author of more than 40 publications in peer-reviewed journals and of the book "Handbook of Molecular Deillegalscriptors," by R. Todeschini and V. Consonni, 2000. In 2006, she obtained the International Academy of Mathematical Chemistry Award for distinguished young researchers and, in June 2009, has been elected as youngest Member of the Academy.
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, so-called 'deillegalscriptors'. 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 six years has been painstakingly surveyed, resulting in more than 100 new deillegalscriptors 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 deillegalscriptor research until the year 2008. In this second edition, the greatly expanded introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords to make the data even more accessible for novice users.
The number-one reference on the topic now contains a wealth of new data: The entire relevant literature over the past six years has been painstakingly surveyed, resulting in hundreds of new deillegalscriptors being added to the list, and some 3,000 new references in the bibliography section. Volume 1 contains an alphabetical listing of more than 3300 deillegalscriptors and related terms for chemoinformatic analysis of chemical compound properties, while the second volume lists over 6,000 references selected from 450 journals. To make the data even more accessible, the introductory section has been completely re-written and now contains several "walk-through" reading lists of selected keywords for novice users.|Unangefochten die Nummer eins: Dieses in seiner Form einzigartige Verzeichnis der molekularen Deskriptoren wurde für die Neuauflage aktualisiert und deutlich erweitert. Band 1 beinhaltet eine alphabetische Liste von mehr als 1500 (100 neu) Deskriptoren und Termen für die cheminformatische Analyse der Eigenschaften von Verbindungen, Band 2 bietet mehr als 6000 (3000 neu) Literaturverweise, ausgewählt aus 250 Zeitschriften. Um das Verständnis der Daten zu erleichtern, wurde die Einleitung neu formuliert und um Stichworterklärungen für Neueinsteiger ergänzt.
Dieses Handbuch richtet sich an alle, die einen umfassenden Überblick über die verschiedenen Ansätze zur quantitativen Strukturbeschreibung von Molekülen suchen. Neben der Definition, Kennzeichnung und Formel zu allen bekannten Moleküldeskriptoren enthält es Rechenbeispiele, Molekülzeichnungen und Tabellen mit Deskriptorwerten ausgewählter Referenzverbindungen. Querverweise sowie Listen der gängigen Akronyme und Abkürzungen ermöglichen einen raschen Zugang zur gesuchten Information.
Quantitative Untersuchungen von Struktur-Wirkungs- und Struktur-Eigenschafts-Beziehungen sind wesentliche Voraussetzungen für die gezielte Wirkstoffsuche. In den vergangenen Jahren wurden deshalb verstärkt Strategien zur Charakterisierung und Klassifizierung von Strukturmustern mit Hilfe von Moleküldeskriptoren entwickelt. Somit kann man heute nicht nur Strukturinformationen aus Datenbanken miteinander vergleichen, sondern mit Hilfe der Moleküldeskriptoren nach potentiell bioaktiven Molekülen in den immer größer werdenden Verbindungsbibliotheken gezielt suchen.
Dieses praxisorientierte Handbuch richtet sich an alle, die einen umfassenden Überblick über die variantenreichen Ansätze zur quantitativen Strukturbeschreibung von Molekülen und den entsprechenden Deskriptoren suchen. Neben der Definition, Kennzeichnung und zugehörigen Formel finden sich zu allen Deskriptoren Zahlenbeispiele und Molekülzeichnungen. Zahlreiche Abbildungen und Tabellen veranschaulichen die beschriebenen Me thoden. Querverweise zwischen den alphabetisch geordneten Einträgen sowie Listen der gängigen Akronyme und Abkürzungen ermöglichen einen raschen Zugang zur gesuchten Information. Beispiele für die Berechnung von Moleküldeskriptoren, Tabellen mit Deskriptorwerten ausgewählter Referenzverbindungen und aktuelle Literaturverweise runden dieses Nachschlagewerk ab.
Volume I: ALPHABETICAL LISTING
Introduction
Historical Perspective
QSAR/QSPR Modeling
How to Learn From This Book
Users Guide
Notations and Symbols
Alphabetical Listing of approx. 3300 entries
Greek Alphabet Entries
Numerical Entries
Volume II: APPENDICES, REFERENCES
Full bibliography of more than 6000 references, selected from 450 journals and covering the period from the beginning of molecular deillegalscriptor research until the year 2008
Greek alphabets
Acronyms
Molecular structures
"Outstandingly succeeds in its aim, it really is a magnificent work and every scientific ad medical library and group linked to the field should have a copy." (Current Engineering Practice, 2011)
"The comprehensive listing of deillegalscriptors... is the actual strength of the book. Even experts in the field will find these sections helpful, because these are at the level of reviews." ( ChemMedChem , 2010)"Outstandingly succeeds in its aim, it really is a magnificent work and every scientific ad medical library and group linked to the field should have a copy." ( Current Engineering Practice , 2010)
"This is an outstanding book, a book that will be appreciated by many, not only today and in the near future, as is the case with most scientific books, but for years to come. I would like without any hesitation to strongly recommend this book as an essential 'instrument' in all chemometrics laboratories all over the world." (Journal of Chemical Information and Modeling, January 2010)
Roberto Todeschini is full professor of chemometrics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy), where he constituted the Milano Chemometrics and QSAR Research Group. His main research activities concern chemometrics in all its aspects, QSAR, molecular deillegalscriptors, multicriteria decision making and software development. President of the International Academy of Mathematical Chemistry, president of the Italian Chemometric Society and "ad honorem" professor of the University of Azuay (Cuenca, Ecuador), he is author of more than 170 publications in international journals and of the books "The Data Analysis Handbook", by I.E. Frank and R. Todeschini, 1994; and "Handbook of Molecular Deillegalscriptors", by R. Todeschini and V. Consonni, 2000.
Viviana Consonni received her PhD in chemical sciences from the University of Milano in 2000 and is now full researcher of chemometrics and chemoinformatics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy). She is a member of the Milano Chemometrics and QSAR Research Group and has 10 years experience in multivariate analysis, QSAR, molecular deillegalscriptors, multicriteria decision making, and software development. She is author of more than 40 publications in peer-reviewed journals and of the book "Handbook of Molecular Deillegalscriptors," by R. Todeschini and V. Consonni, 2000. In 2006, she obtained the International Academy of Mathematical Chemistry Award for distinguished young researchers and, in June 2009, has been elected as youngest Member of the Academy.
Über den Autor
Roberto Todeschini is full professor of chemometrics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy), where he constituted the Milano Chemometrics and QSAR Research Group. His main research activities concern chemometrics in all its aspects, QSAR, molecular deillegalscriptors, multicriteria decision making, and software development. President of the International Academy of Mathematical Chemistry, president of the Italian Chemometric Society and honorary professor of the University of Azuay (Cuenca, Ecuador), he is author of more than 160 publications in international journals and of two books: "The Data Analysis Handbook", by I. E. Frank and R. Todeschini; 1994 and "Handbook of Molecular Deillegalscriptors", by R. Todeschini and V. Consonni; Wiley-VCH, 2000.
Viviana Consonni completed her PhD in Chemical Sciences at the University of Milano in 2000 and is now full researcher of chemometrics at the Department of Environmental Sciences of the University of Milano-Bicocca (Milano, Italy). She is a member of the Milano Chemometrics and QSAR Research Group and has 10 years experience in multivariate analysis, QSAR, molecular deillegalscriptors, multi-criteria decision-making, and software development. She is author of more than 25 publications in peer reviewed journals and of the book "Handbook of Molecular Deillegalscriptors", by R. Todeschini and V. Consonni; Wiley-VCH, 2000. In 2006 she obtained the International Academy of Mathematical Chemistry Award for distinguished young researchers.
Inhaltsverzeichnis
Volume I: ALPHABETICAL LISTINGnnIntroductionnHistorical PerspectivenQSAR/QSPR ModelingnHow to Learn From This BooknUsers GuidenNotations and SymbolsnAlphabetical Listing of approx. 3300 entriesnGreek Alphabet EntriesnNumerical EntriesnnVolume II: APPENDICES, REFERENCESnnFull bibliography of more than 6000 references, selected from 450 journals and covering the period from the beginning of molecular deillegalscriptor research until the year 2008nGreek alphabetsnAcronymsnMolecular structuresn
Klappentext
Unangefochten die Nummer eins: Dieses in seiner Form einzigartige Verzeichnis der molekularen Deskriptoren wurde für die Neuauflage aktualisiert und deutlich erweitert. Band 1 beinhaltet eine alphabetische Liste von mehr als 1500 (100 neu) Deskriptoren und Termen für die cheminformatische Analyse der Eigenschaften von Verbindungen, Band 2 bietet mehr als 6000 (3000 neu) Literaturverweise, ausgewählt aus 250 Zeitschriften. Um das Verständnis der Daten zu erleichtern, wurde die Einleitung neu formuliert und um Stichworterklärungen für Neueinsteiger ergänzt.
