A citation-based method for searching scientific literature

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







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
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
34

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


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
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
23

Computer-Assisted Retrosynthesis Based on Molecular Similarity.
Connor W Coley, Luke Rogers, William H Green, Klavs F Jensen. ACS Cent Sci 2017
76
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
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
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
27

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



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

Long short-term memory.
S Hochreiter, J Schmidhuber. Neural Comput 1997
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
19

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

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

Extended-connectivity fingerprints.
David Rogers, Mathew Hahn. J Chem Inf Model 2010
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
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
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
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
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
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
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
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
15

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

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

InChI, the IUPAC International Chemical Identifier.
Stephen R Heller, Alan McNaught, Igor Pletnev, Stephen Stein, Dmitrii Tchekhovskoi. J Cheminform 2015
246
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
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
23

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

Molecular de-novo design through deep reinforcement learning.
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen. J Cheminform 2017
260
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
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
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
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
11

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

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

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