(Q38711501)

5 September 2017

Learning to predict chemical reactions (English)

1 reference

5 September 2017

Chloé-Agathe Azencott

object named as

Chloé-Agathe Azencott

2

0 references

author name string

Matthew A Kayala

1

1 reference

PMCID

3193800

5 September 2017

Jonathan H Chen

3

1 reference

PMCID

3193800

5 September 2017

Pierre Baldi

4

1 reference

5 September 2017

2 September 2011

1 reference

Journal of Chemical Information and Modeling

5 September 2017

1 reference

5 September 2017

51

1 reference

5 September 2017

2209-2222

1 reference

5 September 2017

9

1 reference

Computational analysis of the mechanism of chemical reactions in terms of reaction phases: hidden intermediates and hidden transition States

5 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Tunable machine vision-based strategy for automated annotation of chemical databases

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

PhAST: pharmacophore alignment search tool

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Mining chemical structural information from the drug literature

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

A growing string method for determining transition states: comparison to the nudged elastic band and string methods

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Mechanism of acid-catalyzed hydrolysis of formamide from cluster-continuum model calculations: concerted versus stepwise pathway

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

A unified mechanistic view on the Morita-Baylis-Hillman reaction: computational and experimental investigations.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Theoretical study of 1,6-anhydrosugar formation from phenyl D-glucosides under basic condition: reasons for higher reactivity of β-anomer

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Approximate Statistical Tests for Comparing Supervised Classification Learning Algorithms.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Molecules in silico: a graph description of chemical reactions.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sublinear time.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

A graph-based toy model of chemistry

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3193800

ROBIA: A Reaction Prediction Program

31 August 2018

1 reference

12 December 2020

Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.

1 reference

12 December 2020

Comparison of methods for finding saddle points without knowledge of the final states

1 reference

12 December 2020

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

1 reference

12 December 2020

Identifiers

DOI

10.1021/CI200207Y

1 reference

journals/jcisd/KayalaACB11

5 September 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

5 September 2017

1 reference

PMCID

3193800