Gerald M. Maggiora

Publication Activity (10 Years)

Years Active: 1988-2022
Publications (10 Years): 8

Top Topics

Chemical Reactions

Quantitative Analysis

Conditional Probabilities

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

J. Cheminformatics

Publications

Jürgen Bajorath, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, Marilia Valli
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics 14 (1) (2022)
Gerald M. Maggiora, José L. Medina-Franco, Javed Iqbal, Martin Vogt, Jürgen Bajorath
From Qualitative to Quantitative Analysis of Activity and Property Landscapes. J. Chem. Inf. Model. 60 (12) (2020)
Martin Vogt, Dagmar Stumpfe, Gerald M. Maggiora, Jürgen Bajorath
Lessons learned from the design of chemical space networks and opportunities for new applications. J. Comput. Aided Mol. Des. 30 (3) (2016)
Mengjun Wu, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
Design of chemical space networks on the basis of Tversky similarity. J. Comput. Aided Mol. Des. 30 (1) (2016)
Magdalena Zwierzyna, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
Design and characterization of chemical space networks for different compound data sets. J. Comput. Aided Mol. Des. 29 (2) (2015)
Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. 29 (11) (2015)
Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity. J. Comput. Aided Mol. Des. 29 (7) (2015)
Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. 29 (10) (2015)
Gerald M. Maggiora, Jürgen Bajorath
Chemical space networks: a powerful new paradigm for the description of chemical space. J. Comput. Aided Mol. Des. 28 (8) (2014)
Ye Hu, Gerald M. Maggiora, Jürgen Bajorath
Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account. J. Comput. Aided Mol. Des. 27 (2) (2013)
Martin Vogt, Preeti Iyer, Gerald M. Maggiora, Jürgen Bajorath
Conditional Probabilities of Activity Landscape Features for Individual Compounds. J. Chem. Inf. Model. 53 (7) (2013)
Gerald M. Maggiora
Is there a future for computational chemistry in drug research? J. Comput. Aided Mol. Des. 26 (1) (2012)
Gerald M. Maggiora
The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs? J. Comput. Aided Mol. Des. 25 (8) (2011)
Austin B. Yongye, Kendall G. Byler, Radleigh Santos, Karina Martínez-Mayorga, Gerald M. Maggiora, José L. Medina-Franco
Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations. J. Chem. Inf. Model. 51 (6) (2011)
Akshay S. Raghavendra, Gerald M. Maggiora
Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces. J. Chem. Inf. Model. 47 (4) (2007)
Gerald M. Maggiora
On Outliers and Activity Cliffs-Why QSAR Often Disappoints. J. Chem. Inf. Model. 46 (4) (2006)
Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora
Data Shaving: A Focused Screening Approach. J. Chem. Inf. Model. 44 (2) (2004)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching. J. Comput. Aided Mol. Des. 14 (1) (2000)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. J. Comput. Aided Mol. Des. 13 (1) (1999)
James R. Blinn, Douglas C. Rohrer, Gerald M. Maggiora
Field-Based Similarity Forcing in Energy Minimization and Molecular Matching. Pacific Symposium on Biocomputing (1999)
Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches. J. Comput. Chem. 18 (7) (1997)
Cheng Cheng, Gerald M. Maggiora, Michael Lajiness, Mark A. Johnson
Four Association Coefficients for Relating Molecular Similarity Measures. J. Chem. Inf. Comput. Sci. 36 (4) (1996)
P. Duane Walker, Gerald M. Maggiora, Mark A. Johnson, James D. Petke, Paul G. Mezey
Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems. J. Chem. Inf. Comput. Sci. 35 (3) (1995)
P. Duane Walker, Paul G. Mezey, Gerald M. Maggiora, Mark A. Johnson, James D. Petke
Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine. J. Comput. Chem. 16 (12) (1995)
L. A. Parodi, C. A. Granatir, Gerald M. Maggiora
A consensus procedure for predicting the location of alpha-helical transmembrane segments in proteins. Comput. Appl. Biosci. 10 (5) (1994)
Gerald M. Maggiora, David W. Elrod, Robert G. Trenary
Computational neural networks as model-free mapping devices. J. Chem. Inf. Comput. Sci. 32 (6) (1992)
David W. Elrod, Gerald M. Maggiora, Robert G. Trenary
Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions. J. Chem. Inf. Comput. Sci. 30 (4) (1990)
David W. Elrod, Gerald M. Maggiora, Robert G. Trenary
Predicting Chemical Reactions with a Neural Network. Great Lakes Computer Science Conference (1989)
George L. Wilcox, Florante A. Quiocho, Cyrus Levinthal, Stephen C. Harvey, Gerald M. Maggiora, James Andrew McCammon
Symposium overview Minnesota Conference on Supercomputing in Biology: Proteins, Nucleic Acids, and Water. J. Comput. Aided Mol. Des. 1 (4) (1988)