(Q30826751)

20 August 2017

Neural Networks for the Prediction of Organic Chemistry Reactions (English)

1 reference

20 August 2017

3

Alán Aspuru-Guzik

1 reference

20 August 2017

2

David Duvenaud

1 reference

20 August 2017

Jennifer N Wei

1

1 reference

20 August 2017

14 October 2016

1 reference

20 August 2017

1 reference

20 August 2017

2

1 reference

20 August 2017

10

1 reference

20 August 2017

725-732

1 reference

Computer-Assisted Synthetic Planning: The End of the Beginning.

20 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Mastering the game of Go with deep neural networks and tree search

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Human-level control through deep reinforcement learning

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Discovering chemistry with an ab initio nanoreactor

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Automated discovery of chemically reasonable elementary reaction steps

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Learning to predict chemical reactions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

The 'wired' universe of organic chemistry.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Assessing synthetic accessibility of chemical compounds using machine learning methods

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Extended-connectivity fingerprints

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Computer-aided organic synthesis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

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

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Rewiring chemistry: algorithmic discovery and experimental validation of one-pot reactions in the network of organic chemistry.

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

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

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Dynamics of 1,3-dipolar cycloaddition reactions of diazonium betaines to acetylene and ethylene: bending vibrations facilitate reaction

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

Prospective exploration of synthetically feasible, medicinally relevant chemical space

25 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5084081

ROBIA: A Reaction Prediction Program

25 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27800555

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/C160017A018

10.1021/ACSCENTSCI.6B00219

4 January 2022

Identifiers

DOI

0 references

1 reference

1 reference

PMC publication ID

5084081

20 August 2017

PubMed publication ID

27800555

1 reference

PMC publication ID

5084081