Organic Reactions Classified by Neural Networks: Michael Additions, Friedel–Crafts Alkylations by Alkenes, and Related Reactions

Self-organized formation of topologically correct feature maps

Kohonen, T. (1982) · Biological Cybernetics · doi:10.1007/bf00337288 · Cited by 9,529 · see citing works

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Gasteiger, J., & Marsili, M. (1980) · Tetrahedron · doi:10.1016/0040-4020(80)80168-2 · Cited by 4,157 · see citing works

Neural Networks for Chemists: An Introduction

Zupan, J., & Gasteiger, J. (1993) · Medical Entomology and Zoology · Cited by 561 · see citing works

Neural Networks in Chemistry

Gasteiger, J., & Zupan, J. (1993) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199305031 · Cited by 503 · see citing works

Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept

Gasteiger, J., & Saller, H. (1985) · Angewandte Chemie International Edition in English · doi:10.1002/anie.198506871 · Cited by 106 · see citing works

Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of amines

Hutchings, M. G., & Gasteiger, J. (1983) · Tetrahedron Letters · doi:10.1016/s0040-4039(00)81976-0 · Cited by 79 · see citing works

Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes

Gasteiger, J., & Saller, H. (1985) · Angewandte Chemie · doi:10.1002/ange.19850970818 · Cited by 77 · see citing works

Neuronale Netze in der Chemie

Gasteiger, J., & Zupan, J. (1993) · Angewandte Chemie · doi:10.1002/ange.19931050405 · Cited by 68 · see citing works

Synthesis of benzazepinone and 3-methylbenzothiazepinone analogs of diltiazem

FLOYD, D. M., Moquin, R. V., Atwal, K. S., Ahmed, S. Z., Spergel, S. H., Gougoutas, J. Z., & Malley, M. F. (1990) · The Journal of Organic Chemistry · doi:10.1021/jo00308a013 · Cited by 48 · see citing works

Reactions of Dienolates from (R)‐2‐tert‐Butyl‐6‐methyl‐4H‐1,3‐dioxin‐4‐one with Aldehydes and Ketones — a Chiral Acetoacetic Ester d4‐Reagent

Seebàch, D., Misslitz, U., & Uhlmann, P. (1991) · Chemische Berichte · doi:10.1002/cber.19911240823 · Cited by 27 · see citing works

ChemInform - an integrated information system on chemical reactions

Parlow, A., Weiske, C., & Gasteiger, J. (1990) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00068a009 · Cited by 25 · see citing works

Novel Syntheses of Gabapentin via Addition of Hydrocyanic Acid to Cyclohexylidenemalonate or Cyano(cyclohexylidene)acetate

Griffiths, G., Mettler, H., Mills, L. S., & Previdoli, F. (1991) · Helvetica Chimica Acta · doi:10.1002/hlca.19910740208 · Cited by 22 · see citing works

QSAR without borders

Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00098a · Cited by 913 · see citing works

Mapping the space of chemical reactions using attention-based neural networks

Schwaller, P., Probst, D., Vaucher, A. C., Nair, V. H., Kreutter, D., Laino, T., & Reymond, J. (2021) · Nature Machine Intelligence · doi:10.1038/s42256-020-00284-w · Cited by 360 · see citing works

Self-Assembled Spiral Nanoarchitecture and Supramolecular Chirality in Langmuir−Blodgett Films of an Achiral Amphiphilic Barbituric Acid

Huang, X., Li, C., Jiang, S., Wang, X., Zhang, B., & Liu, M. (2004) · Journal of the American Chemical Society · doi:10.1021/ja036878i · Cited by 243 · see citing works

From Achiral Porphyrins to Template-Imprinted Chiral Aggregates and Further. Self-Replication of Chiral Memory from Scratch

Lauceri, R., Raudino, A., Scolaro, L. M., Micali, N. L., & Purrello, R. (2002) · Journal of the American Chemical Society · doi:10.1021/ja017159b · Cited by 178 · see citing works

A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

Warr, W. A. (2014) · Molecular Informatics · doi:10.1002/minf.201400052 · Cited by 143 · see citing works

Probing Excitation Delocalization in Supramolecular Chiral Stacks by Means of Circularly Polarized Light: Experiment and Modeling

Spano, F. C., Meskers, S. C. J., Hennebicq, E., & Beljonne, D. (2007) · Journal of the American Chemical Society · doi:10.1021/ja067321g · Cited by 118 · see citing works

Super-Helix Formation Induced by Cyanine J-Aggregates onto Random-Coil Carboxymethyl Amylose as Template

Kim, O., Je, J., Jernigan, G. G., Buckley, L. J., & Whitten, D. G. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0533141 · Cited by 107 · see citing works

Supramolecular Helical Assembly of an Achiral Cyanine Dye in an Induced Helical Amphiphilic Poly(phenylacetylene) Interior in Water

Miyagawa, T., Yamamoto, M., Muraki, R., Onouchi, H., & Yashima, E. (2007) · Journal of the American Chemical Society · doi:10.1021/ja068951l · Cited by 80 · see citing works

Algorithm for Reaction Classification

Kraut, H., Eiblmaier, J., Grethe, G., Löw, P., Matuszczyk, H., & Saller, H. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci400442f · Cited by 70 · see citing works

Size-Dependent Exciton Chirality in (R)-(+)-1,1‘-Bi-2-naphthol Dimethyl Ether Nanoparticles

Xiao, D., Yang, W., Yao, J., Lu, X. H., Xia, Y., & Shuai, Z. (2004) · Journal of the American Chemical Society · doi:10.1021/ja047309t · Cited by 57 · see citing works

Genome‐Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Latino, D. A. R. S., & Aires‐de‐Sousa, J. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200503833 · Cited by 41 · see citing works

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps

Latino, D. A. R. S., Zhang, Q., & Aires‐de‐Sousa, J. (2008) · Bioinformatics · doi:10.1093/bioinformatics/btn405 · Cited by 40 · see citing works

Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases

Sacher, O., Reitz, M., & Gasteiger, J. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci800277f · Cited by 27 · see citing works

Optically Active Phthalocyaninato−Polysiloxane Constructed from Achiral Monomers: From Noncovalent Assembly to Covalent Polymer

Chen, P., Ma, X., & Liu, M. (2007) · Macromolecules · doi:10.1021/ma070681j · Cited by 26 · see citing works

Site-specific template generative approach for retrosynthetic planning

Shee, Y., Li, H., Zhang, P., Nikolić, A., Lu, W., Kelly, H. R., Manee, V., Sreekumar, S., Buono, F. G., Song, J. J., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-52048-4 · Cited by 23 · see citing works

Reaction Classification and Knowledge Acquisition

Chen, L. (2003) · doi:10.1002/9783527618279.ch12 · Cited by 18 · see citing works

Molecular Chemometrics

Willighagen, E., Wehrens, R., & Buydens, L. M. C. (2006) · Critical Reviews in Analytical Chemistry · doi:10.1080/10408340600969601 · Cited by 16 · see citing works

A Novel Method for Characterization of Three-Dimensional Reaction Fields Based on Electrostatic and Steric Interactions toward the Goal of Quantitative Analysis and Understanding of Organic Reactions

Satoh, H., Itono, S. S., Funatsu, K., Takano, K., & Nakata, T. (1999) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci9801567 · Cited by 15 · see citing works

Classification and Prediction of Reagents' Roles by FRAU System with Self-Organizing Neural Network Model

Satoh, H., Funatsu, K., Takano, K., & Nakata, T. (2000) · Bulletin of the Chemical Society of Japan · doi:10.1246/bcsj.73.1955 · Cited by 7 · see citing works

Genome‐Scale Classification of Metabolic Reactions: A Chemoinformatics Approach

Latino, D. A. R. S., & Aires‐de‐Sousa, J. (2006) · Angewandte Chemie · doi:10.1002/ange.200503833 · Cited by 7 · see citing works

Graph-based Reaction Classification by Contrasting between Precursors and Products

Wang, Z., Wang, Y., Zhang, X., Meng, Z., Yang, Z., Zhao, W., & Cui, X. (2022) · IEEE International Conference on Bioinformatics and Biomedicine (BIBM) · doi:10.1109/bibm55620.2022.9995338 · Cited by 4 · see citing works

Reaction Classification

Hendrickson, J. B., & Chen, L. (1998) · Encyclopedia of Computational Chemistry · doi:10.1002/0470845015.cca022 · Cited by 4 · see citing works

Knowledge Discovery on Chemical Reactivity from Experimental Reaction Information

Satoh, H., & Nakata, T. (2003) · Lecture notes in computer science · doi:10.1007/978-3-540-39644-4_48 · Cited by 2 · see citing works

Verification of a Chemical Reaction Database-Is It Sufficient for Practical Use in Chemical Research?

Satoh, H., & Nakata, T. (2003) · Journal of Computer Chemistry Japan · doi:10.2477/jccj.2.87 · Cited by 1 · see citing works

I nternet‐based Computational Chemistry Tools

Rzepa, H. S. (1998) · Encyclopedia of Computational Chemistry · doi:10.1002/0470845015.cia006 · Cited by 1 · see citing works

Modern Trends in Chemical Reactions Modeling

Varnek, A. A., & Baskin, I. I. (2020) · Elsevier eBooks · doi:10.1016/b978-0-12-801238-3.11543-0

Predictive models for kinetic and thermodynamic parameters of reactions

Gimadiev, T. R. (2018) · doi:10.70675/ab76b9fcze4cbz45a3z950dz023b6506d0ac

Automatic learning for the classification of chemical reactions and in statistical thermodynamics

Latino, D. A. R. S. (2008) · Portuguese National Funding Agency for Science, Research and Technology (RCAAP Project by FCT)

Organische Reaktionen mit Hilfe neuronaler Netze klassifiziert: Michael‐Additionen, Friedel‐Crafts‐Alkylierungen durch Alkene und verwandte Reaktionen

Chen, L., & Gasteiger, J. (1996) · Angewandte Chemie · doi:10.1002/ange.19961080727 · Cited by 8 · see citing works

Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network

Chen, L., & Gasteiger, J. (1997) · Journal of the American Chemical Society · doi:10.1021/ja960027b · Cited by 71 · see citing works

Neural Networks for the Prediction of Organic Chemistry Reactions

Wei, J. N., Duvenaud, D., & Aspuru‐Guzik, A. (2016) · ACS Central Science · doi:10.1021/acscentsci.6b00219 · Cited by 436 · see citing works

Mapping the space of chemical reactions using attention-based neural networks

Schwaller, P., Probst, D., Vaucher, A. C., Nair, V. H., Kreutter, D. P. J., Laino, T., & Reymond, J.-L. (2021) · doi:10.48350/162982

Applications for neural networks in chemistry. 2. A general connectivity representation for the prediction of regiochemistry

Elrod, D. W., Maggiora, G. M., & Trenary, R. G. (1990) · Tetrahedron Computer Methodology · doi:10.1016/0898-5529(90)90050-i · Cited by 15 · see citing works