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A retrosynthetic analysis algorithm implementation.
Ian A Watson, Jibo Wang, Christos A Nicolaou. J Cheminform 2019
Times Cited: 26






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List of co-cited articles
130 articles co-cited >1



Times Cited
  Times     Co-cited
Similarity


Planning chemical syntheses with deep neural networks and symbolic AI.
Marwin H S Segler, Mike Preuss, Mark P Waller. Nature 2018
421
12
46

Prediction of Organic Reaction Outcomes Using Machine Learning.
Connor W Coley, Regina Barzilay, Tommi S Jaakkola, William H Green, Klavs F Jensen. ACS Cent Sci 2017
185
9
34

Machine Learning in Computer-Aided Synthesis Planning.
Connor W Coley, William H Green, Klavs F Jensen. Acc Chem Res 2018
161
8
30

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.
Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, Vijay Pande. ACS Cent Sci 2017
130
8
30

A robotic platform for flow synthesis of organic compounds informed by AI planning.
Connor W Coley, Dale A Thomas, Justin A M Lummiss, Jonathan N Jaworski, Christopher P Breen, Victor Schultz, Travis Hart, Joshua S Fishman, Luke Rogers, Hanyu Gao,[...]. Science 2019
163
8
30

Neural-Symbolic Machine Learning for Retrosynthesis and Reaction Prediction.
Marwin H S Segler, Mark P Waller. Chemistry 2017
128
7
26

Computer-Assisted Synthetic Planning: The End of the Beginning.
Sara Szymkuć, Ewa P Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk, Bartosz A Grzybowski. Angew Chem Int Ed Engl 2016
174
7
26

Route Designer: a retrosynthetic analysis tool utilizing automated retrosynthetic rule generation.
James Law, Zsolt Zsoldos, Aniko Simon, Darryl Reid, Yang Liu, Sing Yoong Khew, A Peter Johnson, Sarah Major, Robert A Wade, Howard Y Ando. J Chem Inf Model 2009
83
6
23

Computer-Assisted Retrosynthesis Based on Molecular Similarity.
Connor W Coley, Luke Rogers, William H Green, Klavs F Jensen. ACS Cent Sci 2017
76
6
23

A graph-convolutional neural network model for the prediction of chemical reactivity.
Connor W Coley, Wengong Jin, Luke Rogers, Timothy F Jamison, Tommi S Jaakkola, William H Green, Regina Barzilay, Klavs F Jensen. Chem Sci 2018
143
6
23

Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Gregory A Landrum. J Chem Inf Model 2015
56
6
23

Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain.
Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum. Chem Sci 2019
22
6
27

Learning Retrosynthetic Planning through Simulated Experience.
John S Schreck, Connor W Coley, Kyle J M Bishop. ACS Cent Sci 2019
40
6
23

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application.
Connor W Coley, William H Green, Klavs F Jensen. J Chem Inf Model 2019
36
6
23

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions.
Peter Ertl, Ansgar Schuffenhauer. J Cheminform 2009
288
6
23

The properties of known drugs. 1. Molecular frameworks.
G W Bemis, M A Murcko. J Med Chem 1996
1082
6
23

Long short-term memory.
S Hochreiter, J Schmidhuber. Neural Comput 1997
4521
6
23

Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification.
Javier L Baylon, Nicholas A Cilfone, Jeffrey R Gulcher, Thomas W Chittenden. J Chem Inf Model 2019
26
5
19

Algorithm for reaction classification.
Hans Kraut, Josef Eiblmaier, Guenter Grethe, Peter Löw, Heinz Matuszczyk, Heinz Saller. J Chem Inf Model 2013
25
5
20

Computer-aided organic synthesis.
Matthew H Todd. Chem Soc Rev 2005
65
5
19

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility.
Wendy A Warr. Mol Inform 2014
50
5
19

Computational prediction of chemical reactions: current status and outlook.
Ola Engkvist, Per-Ola Norrby, Nidhal Selmi, Yu-Hong Lam, Zhengwei Peng, Edward C Sherer, Willi Amberg, Thomas Erhard, Lynette A Smyth. Drug Discov Today 2018
55
5
19

Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks.
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang. J Chem Inf Model 2020
33
5
19

Extended-connectivity fingerprints.
David Rogers, Mathew Hahn. J Chem Inf Model 2010
2451
5
19

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.
Marwin H S Segler, Thierry Kogej, Christian Tyrchan, Mark P Waller. ACS Cent Sci 2018
373
5
19

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.
Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, Alán Aspuru-Guzik. ACS Cent Sci 2018
611
5
19

Mining electronic laboratory notebooks: analysis, retrosynthesis, and reaction based enumeration.
Clara D Christ, Matthias Zentgraf, Jan M Kriegl. J Chem Inf Model 2012
38
4
15

Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists' Bread and Butter.
Nadine Schneider, Daniel M Lowe, Roger A Sayle, Michael A Tarselli, Gregory A Landrum. J Med Chem 2016
128
4
15

"Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models.
Philippe Schwaller, Théophile Gaudin, Dávid Lányi, Costas Bekas, Teodoro Laino. Chem Sci 2018
98
4
15

SCScore: Synthetic Complexity Learned from a Reaction Corpus.
Connor W Coley, Luke Rogers, William H Green, Klavs F Jensen. J Chem Inf Model 2018
71
4
15

Computer-assisted design of complex organic syntheses.
E J Corey, W T Wipke. Science 1969
148
4
15

Molecular Transformer unifies reaction prediction and retrosynthesis across pharma chemical space.
Alpha A Lee, Qingyi Yang, Vishnu Sresht, Peter Bolgar, Xinjun Hou, Jacquelyn L Klug-McLeod, Christopher R Butler. Chem Commun (Camb) 2019
25
4
16

Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction.
Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Christopher A Hunter, Costas Bekas, Alpha A Lee. ACS Cent Sci 2019
111
4
15

The Synthesizability of Molecules Proposed by Generative Models.
Wenhao Gao, Connor W Coley. J Chem Inf Model 2020
59
4
15

ZINC 15--Ligand Discovery for Everyone.
Teague Sterling, John J Irwin. J Chem Inf Model 2015
1120
4
15

InChI, the IUPAC International Chemical Identifier.
Stephen R Heller, Alan McNaught, Igor Pletnev, Stephen Stein, Dmitrii Tchekhovskoi. J Cheminform 2015
246
4
15

Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy.
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino. Chem Sci 2020
43
4
15

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing.
Ramil I Nugmanov, Ravil N Mukhametgaleev, Tagir Akhmetshin, Timur R Gimadiev, Valentina A Afonina, Timur I Madzhidov, Alexandre Varnek. J Chem Inf Model 2019
17
4
23

Deep reinforcement learning for de novo drug design.
Mariya Popova, Olexandr Isayev, Alexander Tropsha. Sci Adv 2018
281
4
15

GuacaMol: Benchmarking Models for de Novo Molecular Design.
Nathan Brown, Marco Fiscato, Marwin H S Segler, Alain C Vaucher. J Chem Inf Model 2019
140
4
15

Molecular de-novo design through deep reinforcement learning.
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen. J Cheminform 2017
260
4
15

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models.
Daniil Polykovskiy, Alexander Zhebrak, Benjamin Sanchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov,[...]. Front Pharmacol 2020
67
4
15

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.
Nadine Schneider, Nikolaus Stiefl, Gregory A Landrum. J Chem Inf Model 2016
34
3
11

Idea2Data: Toward a New Paradigm for Drug Discovery.
Christos A Nicolaou, Christine Humblet, Hong Hu, Eva M Martin, Frank C Dorsey, Thomas M Castle, Keith Ian Burton, Haitao Hu, Jorg Hendle, Michael J Hickey,[...]. ACS Med Chem Lett 2019
18
3
16

A remote-controlled adaptive medchem lab: an innovative approach to enable drug discovery in the 21st Century.
Alexander G Godfrey, Thierry Masquelin, Horst Hemmerle. Drug Discov Today 2013
50
3
11

Automating drug discovery.
Gisbert Schneider. Nat Rev Drug Discov 2018
204
3
11

Automatic mapping of atoms across both simple and complex chemical reactions.
Wojciech Jaworski, Sara Szymkuć, Barbara Mikulak-Klucznik, Krzysztof Piecuch, Tomasz Klucznik, Michał Kaźmierowski, Jan Rydzewski, Anna Gambin, Bartosz A Grzybowski. Nat Commun 2019
22
3
13

Knowledge-based approach to de novo design using reaction vectors.
Hina Patel, Michael J Bodkin, Beining Chen, Valerie J Gillet. J Chem Inf Model 2009
43
3
11

Modelling Chemical Reasoning to Predict and Invent Reactions.
Marwin H S Segler, Mark P Waller. Chemistry 2017
74
3
11

Quantifying the chemical beauty of drugs.
G Richard Bickerton, Gaia V Paolini, Jérémy Besnard, Sorel Muresan, Andrew L Hopkins. Nat Chem 2012
505
3
11


Co-cited is the co-citation frequency, indicating how many articles cite the article together with the query article. Similarity is the co-citation as percentage of the times cited of the query article or the article in the search results, whichever is the lowest. These numbers are calculated for the last 100 citations when articles are cited more than 100 times.

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