A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility (Q38916874)

7 September 2017

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility (English)

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7 September 2017

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1

Wendy A Warr

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7 September 2017

2 June 2014

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7 September 2017

Molecular Informatics

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7 September 2017

33

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7 September 2017

469-476

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7 September 2017

6-7

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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

7 September 2017

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Self-contained sequence representation: bridging the gap between bioinformatics and cheminformatics

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

InChI - the worldwide chemical structure identifier standard

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

International chemical identifier for reactions (RInChI)

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Over 20 years of reaction access systems from MDL: a novel reaction substructure search algorithm.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Algorithm for reaction classification

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Efficient extraction of mapping rules of atoms from enzymatic reaction data

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Automatic determination of reaction mappings and reaction center information. 1. The imaginary transition state energy approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Automatic determination of reaction mappings and reaction center information. 2. Validation on a biochemical reaction database.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

MetaRoute: fast search for relevant metabolic routes for interactive network navigation and visualization

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Using atom mapping rules for an improved detection of relevant routes in weighted metabolic networks.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

An open-source java platform for automated reaction mapping

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Computing atom mappings for biochemical reactions without subgraph isomorphism

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Stereochemically consistent reaction mapping and identification of multiple reaction mechanisms through integer linear optimization.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Accurate atom-mapping computation for biochemical reactions

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Stochastic versus stepwise strategies for quantitative structure-activity relationship generation--how much effort may the mining for successful QSAR models take?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

ReactionMap: an efficient atom-mapping algorithm for chemical reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

SYMBEQ Program and Its Application in Computer-Assisted Reaction Design

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

An algebraic model of constitutional chemistry as a basis for chemical computer programs

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Detailed mechanism generation. 1. Generalized reactive properties as reaction class substructures

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Detailed mechanism generation. 2. Aldehydes, ketones, and olefins

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Computer tools for reaction retrieval and synthesis planning in organic chemistry. A brief review of their history, methods, and programs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Computer-aided organic synthesis

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Computer-assisted reaction prediction and synthesis design

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

A collection of computer methods for synthesis design and reaction prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

A combined application of reaction prediction and infrared spectra simulation for the identification of degradation products of s-triazine herbicides

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Decision support systems for chemical structure representation, reaction modeling, and spectra simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

A graph-based toy model of chemistry

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

No electron left behind: a rule-based expert system to predict chemical reactions and reaction mechanisms

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

Organizing Principle of Complex Reactions and Theory of Coarctate Transition States

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Learning to predict chemical reactions

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

ReactionPredictor: prediction of complex chemical reactions at the mechanistic level using machine learning.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400052

ISIDA Property-Labelled Fragment Descriptors.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Predicting synthetic accessibility: application in drug discovery and development

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Rapid evaluation of synthetic and molecular complexity for in silico chemistry

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Molecular complexity analysis of de novo designed ligands.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400052

Simulation of organic reactions: from the degradation of chemicals to combinatorial synthesis

21 January 2018

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Enabling the exploration of biochemical pathways

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Structure and reaction based evaluation of synthetic accessibility

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

SPROUT: 3D Structure Generation Using Templates

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Systematic signatures for organic reactions

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Use of a maximum common subgraph algorithm in the automatic identification of ostensible bond changes occurring in chemical reactions

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

SPROUT: recent developments in the de novo design of molecules

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Artificial intelligence in organic synthesis. SST: starting material selection strategies. An application of superstructure search

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

ROBIA: A Reaction Prediction Program

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

De novo design and synthetic accessibility

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

SPROUT, HIPPO and CAESA: Tools for de novo structure generation and estimation of synthetic accessibility

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

Computer-Assisted Design of Complex Organic Syntheses

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201400052

8 April 2023

Identifiers

DOI

10.1002/MINF.201400052

1 reference

7 September 2017

1 reference

PubMed ID

27485985