Modeling chemical reactions for drug design

Self-Organization and Associative Memory

Kohonen, T. (1989) · Springer Series in Information Sciences · doi:10.1007/978-3-642-88163-3 · Cited by 8,740 · 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

Self-organization and associative memory: 3rd edition

Kohonen, T. (1989) · Springer eBooks · Cited by 1,224 · see citing works

Molecular Architecture and \nBiological Reactions

Pauling, L. C. (1946) · CaltechAUTHORS (California Institute of Technology) · Cited by 865 · see citing works

Scales of Nucleophilicity and Electrophilicity: A System for Ordering Polar Organic and Organometallic Reactions

Mayr, H., & Patz, M. (1994) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199409381 · Cited by 739 · see citing works

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

Sadowski, J., Gasteiger, J., & Klebe, G. (1994) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00020a039 · Cited by 652 · see citing works

Nature of Forces between Large Molecules of Biological Interest*

Pauling, L. C. (1948) · Nature · doi:10.1038/161707a0 · Cited by 549 · see citing works

Deriving the 3D structure of organic molecules from their infrared spectra

Hemmer, M. C., Steinhauer, V., & Gasteiger, J. (1999) · Vibrational Spectroscopy · doi:10.1016/s0924-2031(99)00014-4 · Cited by 311 · see citing works

LIGAND: database of chemical compounds and reactions in biological pathways

Goto, S. (2002) · Nucleic Acids Research · doi:10.1093/nar/30.1.402 · Cited by 295 · see citing works

Chemoinformatics: A Textbook

Gasteiger, J., & Engel, T. (2003) · Wiley eBooks · doi:10.1002/3527601643 · Cited by 209 · see citing works

How Constant Are Ritchie's “Constant Selectivity Relationships”? A General Reactivity Scale for n-, π-, and σ-Nucleophiles

Minegishi, S., & Mayr, H. (2002) · Journal of the American Chemical Society · doi:10.1021/ja021010y · Cited by 194 · see citing works

Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs

Ihlenfeldt, W., & Gasteiger, J. (1996) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199526131 · Cited by 138 · 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

Quantitative Structure−Activity Relationship Modeling of Dopamine D1Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods

Hoffman, B. T., Cho, S. J., Zheng, W., Wyrick, S. D., Nichols, D. E., Mailman, R. B., & Tropsha, A. (1999) · Journal of Medicinal Chemistry · doi:10.1021/jm980415j · Cited by 79 · 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

Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors

Zhang, J., Kleinöder, T., & Gasteiger, J. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci060129d · Cited by 77 · see citing works

Handbook of chemoinformatics: from data to knowledge, edited by Johann Gasteiger, Volumes 1–4. Wiley‐VCH, Weinheim, 2003, ISBN 3527306803, €485

Brereton, R. G., Carvalho, A. R., Wasim, M., Yun Xu, A., Zhu, L., & Zomer, S. (2004) · Journal of Chemometrics · doi:10.1002/cem.866 · Cited by 74 · see citing works

Stereoselective nucleophilic additions to the carbon-nitrogen double bond. 2. Chiral iminium ions derived from "second generation" chiral amines

Polniaszek, R. P., & Kaufman, C. R. (1989) · Journal of the American Chemical Society · doi:10.1021/ja00195a044 · Cited by 74 · 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

Quantitative models of gas-phase proton-transfer reactions involving alcohols, ethers, and their thio analogs. Correlation analyses based on residual electronegativity and effective polarizability

Gasteiger, J., & Hutchings, M. G. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00334a006 · Cited by 71 · see citing works

Quantification of effective polarisability. Applications to studies of X-ray photoelectron spectroscopy and alkylamine protonation

Gasteiger, J., & Hutchings, M. G. (1984) · Journal of the Chemical Society Perkin Transactions 2 · doi:10.1039/p29840000559 · Cited by 59 · see citing works

Development of a Structural Model for NF-κB Inhibition of Sesquiterpene Lactones Using Self-Organizing Neural Networks

Wagner, S., Hofmann, A., Siedle, B., Terfloth, L., Merfort, I., & Gasteiger, J. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm051125n · Cited by 52 · see citing works

Of Molecules and Humans

Gasteiger, J. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm0608964 · Cited by 52 · see citing works

Enabling the exploration of biochemical pathways

Reitz, M., Sacher, O., Tarkhov, A., et al. (2004) · Organic & Biomolecular Chemistry · doi:10.1039/b410949j · Cited by 50 · see citing works

Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors

Renner, S., Schwab, C. H., Gasteiger, J., et al. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci050075s · Cited by 48 · see citing works

Structure-Based Methods for the Prediction of the Dominant P450 Enzyme in Human Drug Biotransformation: Consideration of CYP3A4, CYP2C9, CYP2D6

Manga, N., Duffy, J. C., Rowe, P. H., et al. (2005) · SAR and QSAR in environmental research · doi:10.1080/10629360412331319871 · Cited by 33 · see citing works

The Search for the Spatial and Electronic Requirements of a Drug

Handschuh, S., & Gasteiger, J. (2000) · Journal of Molecular Modeling · doi:10.1007/s0089400060358 · Cited by 25 · see citing works

Correlation analyses of the aqueous-phase acidities of alcohols and gem-diols, and of carbonyl hydration equilibria using electronic and structural parameters

Hutchings, M. G., & Gasteiger, J. (1986) · Journal of the Chemical Society Perkin Transactions 2 · doi:10.1039/p29860000455 · Cited by 22 · see citing works

Physicochemical Effects in the Representation of Molecular Structures for Drug Designing

Gasteiger, J. (2003) · Mini-Reviews in Medicinal Chemistry · doi:10.2174/1389557033487656 · Cited by 17 · see citing works

Phenolic cyclisation. Part X. Isoquinoline cyclisation under basic conditions

Kametani, T., KIGASAWA, K., Hiiragi, M., et al. (1971) · Journal of the Chemical Society C Organic · doi:10.1039/j39710002632 · Cited by 14 · see citing works

Computergestützte Planung organisch‐chemischer Synthesen: die zweite Programmgeneration

Ihlenfeldt, W., & Gasteiger, J. (1995) · Angewandte Chemie · doi:10.1002/ange.19951072304 · Cited by 12 · see citing works

A quantitative description of fundamental polar reaction types. Proton- and hydride-transfer reactions connecting alcohols and carbonyl compounds in the gas phase

Hutchings, M. G., & Gasteiger, J. (1986) · Journal of the Chemical Society Perkin Transactions 2 · doi:10.1039/p29860000447 · Cited by 10 · see citing works

Query Generation to Search for Inhibitors of Enzymatic Reactions

Reitz, M., von Homeyer, A., & Gasteiger, J. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci050503u · Cited by 9 · see citing works

Representation of Chemical Reactions

Gasteiger, J. (2003) · doi:10.1002/3527601643.ch3 · Cited by 2 · 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

DETERMINING QUALITY REQUIREMENTS AT THE UNIVERSITIES TO IMPROVE THE QUALITY OF EDUCATION

Mustafa, N. H., Kelesbayev, D., & Alibekova, Z. D. (2018) · The Journal of Economic Research & Business Administration · doi:10.26577/be-2018-2-2141

Susquehanna Chorale Spring Concert "Roots and Wings"

Hawkins, D. (2017)

Design, synthesis, and biological evaluation of a biyouyanagin compound library

Nicolaou, K. C., Sanchini, S., Šarlah, D., Lu, G., Wu, T., Nomura, D. K., Cravatt, B. F., Cubitt, B., de la Torre, J. C., Hessell, A. J., et al. (2011) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1015258108 · Cited by 34 · see citing works

Efficient Hit and Lead Compound Evaluation Strategy Based on Off-Rate Screening by Surface Plasmon Resonance

Liu, L. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm5003815 · Cited by 13 · see citing works

Lead discovery and optimization strategies for peptide macrocycles

Bhat, A., Roberts, L. R., & Dwyer, J. J. (2014) · European Journal of Medicinal Chemistry · doi:10.1016/j.ejmech.2014.07.083 · Cited by 78 · see citing works