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Knowledge-Based Expert Systems in Chemistry
ISBN-13:
9781847559807
Veröffentl:
2009
Einband:
Web PDF
Seiten:
180
Autor:
Phillip Judson
Serie:
ISSN
eBook Typ:
PDF
eBook Format:
EPUB
Kopierschutz:
2 - DRM Adobe
Sprache:
Englisch
Beschreibung:
This excellent introduction to a growing area of computing in chemistry will interest students, scientists and academics.
Introduction; Knowledge-Based Approach to Synthesis Planning; EROS and CAMEO; Spin-off from the Harvard project; Structure, sub-structure and super-structure searching - technical; Structure representations; Explicit and implicit hydrogen atoms; Aromaticity, tautomerism, stereochemistry; Predicting toxicity - DEREK; PHARM-MATCH and TOX-MATCH, Oncologic, and HazardExpert; TopKat and Multicase; The 2D/2.5D/3D debate; Using reasoning - Derek for Windows; Predicting metabolism - Meteor Relative reasoning; Biodegradation; Other potential applications; Consensus modelling; Evaluation and Validation; Conclusions/Where now?
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