Gasteiger, Johann

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

Gasteiger, J., & Marsili, M. (1980) · Tetrahedron

Advanced Chemical Physics StudiesPhysical Organic Chemistry and Reaction Kinetics

Cited by 4,157

QSAR Modeling: Where have you been? Where are you going to?

Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., et al. (2014) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 2,164

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Bajorath, J., Chávez-Hernández, A. L., Duran-Frigola, M., Fernández-de Gortari, E., Gasteiger, J., López-López, E., Maggiora, G. M., Medina-Franco, J. L., Méndez-Lucio, O., Mestres, J., et al. (2022) · Journal of Cheminformatics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 38

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Bajorath, J., Chávez-Hernández, A. L., Duran-Frigola, M., Fernández-de Gortari, E., Gasteiger, J., López-López, E., Maggiora, G. M., Medina-Franco, J. L., Méndez-Lucio, O., Mestres, J., et al. (2022) · Journal of Cheminformatics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 37

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

Chen, L., & Gasteiger, J. (1996) · Angewandte Chemie International Edition in English

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 28

Modeling chemical reactions for drug design

Gasteiger, J. (2007) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsPhysical Organic Chemistry and Reaction Kinetics

Cited by 19