Knowledge-based expert systems in chemistry Not counting on computers
This excellent introduction to a growing area of computing in chemistry will interest students, scientists and academics.
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| Médium: | E-kniha |
| Jazyk: | angličtina |
| Vydáno: |
Cambridge :
Royal Society of Chemistry,
2009
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| Edice: | RSC Theoretical and computational chemistry series
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| Žánr/forma: | elektronické knihy |
| ISBN: | 9781847559807 (online) 1847559808 (print) 9780854041602 (print) |
| On-line přístup: | Získat plný text |
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Obsah:
- 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?