| Document Type
|
:
|
BL
|
| Record Number
|
:
|
856466
|
| Main Entry
|
:
|
Judson, Philip.
|
| Title & Author
|
:
|
Knowledge-based Expert Systems in Chemistry : : Artificial Intelligence in Decision Making /\ Philip Judson.
|
| Edition Statement
|
:
|
2nd ed.
|
| Publication Statement
|
:
|
Cambridge :: Royal Society of Chemistry,, 2019.
|
| Series Statement
|
:
|
Theoretical and Computational Chemistry Series
|
| Page. NO
|
:
|
1 online resource (288 pages)
|
| ISBN
|
:
|
1788014715
|
|
|
:
|
: 1788016181
|
|
|
:
|
: 1788017420
|
|
|
:
|
: 9781788014717
|
|
|
:
|
: 9781788016186
|
|
|
:
|
: 9781788017428
|
| Notes
|
:
|
9.2 Stereochemistry
|
| Bibliographies/Indexes
|
:
|
Includes bibliographical references and index.
|
| Contents
|
:
|
Intro; Title Page; Copyright Page; Preface; Contents; Chapter 1 Artificial Intelligence -- Making Use of Reasoning; References; Chapter 2 Synthesis Planning by Computer; References; Chapter 3 Other Programs to Support Chemical Synthesis Planning; 3.1 Programs That Are Similar to LHASA in Their Approach; 3.1.1 SECS; 3.1.2 PASCOP; 3.1.3 SYNLMA; 3.1.4 SYNCHEM and SYNCHEM2; 3.1.5 SYNGEN; 3.1.6 SYNSUP-MB and CAOSP; 3.1.7 RESYN; 3.1.8 SOS, MARSEIL, CONAN, HOLOWin and GRAAL; 3.1.9 AIPHOS, SOPHIA and KOSP; 3.1.10 Chiron; 3.1.11 PSYCHO; 3.1.12 COMPASS; 3.1.13 Wipke and Rogers SST; 3.1.14 SESAM
|
|
|
:
|
3.2 CICLOPS, EROS and WODCA -- A Different Approach3.3 PIRExS; 3.4 COSYMA; 3.5 Work by Wilcox and Levinson -- Automated Rule Discovery; 3.6 Predicting Reactions; 3.6.1 CAMEO; 3.6.2 Work by Chen and Baldi; 3.7 What Happened to Synthesis Planning by Computer?; References; Chapter 4 International Repercussions of the Harvard LHASA Project; References; Chapter 5 Current Interest in Synthesis Planning by Computer; 5.1 Retrosynthetic Analysis; 5.1.1 ICSynth; 5.1.2 ARChem, RouteDesigner and ChemPlanner; 5.1.3 Chematica; 5.1.4 Work by Segler, Waller and Preuss
|
|
|
:
|
5.1.5 Mining Electronic Laboratory Notebooks5.1.6 RASA; 5.1.7 Use of a Neural Network by Nam and Kim; 5.1.8 RetroPath; 5.2 Reducing Hazardous Impurities in Pharmaceuticals; 5.3 Knowledge-based Systems for Synthetic Accessibility; 5.3.1 SPROUT, HIPPO and CAESA; 5.3.2 AllChem; 5.3.3 RECAP; 5.3.4 DOGS; 5.3.5 Reactor; 5.3.6 Work by Schürer et al.; 5.3.7 SAVI; 5.3.8 ROBIA; 5.4 Other Systems for Synthetic Accessibility and Reaction Prediction; 5.4.1 SYLVIA and Work by Boda et al.; 5.4.2 SYNOPSIS; 5.4.3 IADE; 5.4.4 Using Neural Networks; 5.4.5 Work by Fukushini et al.; 5.4.6 Reaction Predictor
|
|
|
:
|
5.4.7 Work by Hristozov et al. 5.4.8 Work by Segler and Waller; References; Chapter 6 Structure Representation; 6.1 Wiswesser Line-formula Notation; 6.2 SMILES, SMARTS and SMIRKS; 6.3 SYBYL Line Notation (SLN); 6.4 CHMTRN and PATRAN; 6.5 ALCHEM; 6.6 Molfiles, SDfiles and RDfiles; 6.7 Mol2 Files; 6.8 The Standard Molecular Data Format and Molecular Information File; 6.9 Chemical Markup Language and CMLReact; 6.10 CDX and CDXML; 6.11 Molecular Query Language (MQL); 6.12 CSRML; 6.13 Using Pictures; References; Chapter 7 Structure, Substructure and Superstructure Searching
|
|
|
:
|
7.1 Exact Structure Searching7.1.1 Canonical SMILES Codes; 7.1.2 Morgan Names and SEMA Names; 7.1.3 MOLGEN-CID; 7.1.4 The Method Described by Henrickson and Toczko; 7.1.5 InChI Code; 7.1.6 CACTVS Hash Codes; 7.2 Atom by Atom Matching; 7.3 Substructure Searching; 7.4 Set Reduction; 7.5 Superstructure and Markush Structure Searching; 7.6 Reaction Searching; 7.7 Searching for Structures in Wikipedia; References; Chapter 8 Protons That Come and Go; 8.1 Dealing with Tautomerism; 8.2 Implicit and Explicit Hydrogen Atoms; References; Chapter 9 Aromaticity and Stereochemistry; 9.1 Aromaticity
|
| Abstract
|
:
|
This new edition has been thoroughly revised and updated to reflect the advances in using knowledge-based expert systems for chemistry.
|
| Subject
|
:
|
Chemistry-- Data processing.
|
| Subject
|
:
|
Expert systems (Computer science)
|
| Subject
|
:
|
Chemistry-- Data processing.
|
| Subject
|
:
|
Expert systems (Computer science)
|
| Subject
|
:
|
SCIENCE-- Chemistry-- Clinical.
|
| Dewey Classification
|
:
|
542/.85
|
| LC Classification
|
:
|
QD39.3.E46
|