9781788017428

1788017420

9781788016186

1788016181

9781788014717

1788014715

Theoretical and Computational Chemistry Series

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

Chemistry > Data processing.