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ORCIDGerald M. Maggiora
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2020 – today
- 2022
[j28]Gerry Maggiora:
Is the reductionist paradox an Achilles Heel of drug discovery? J. Comput. Aided Mol. Des. 36(5): 329-338 (2022)- [j27]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): 82 (2022) - 2020
- [j26]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): 5873-5880 (2020)
2010 – 2019
- 2016
- [j25]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): 1-12 (2016) - [j24]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): 191-208 (2016) - 2015
- [j23]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): 113-125 (2015) - [j22]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): 595-608 (2015) - [j21]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): 937-950 (2015) - [j20]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): 1071-1072 (2015) - 2014
- [j19]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): 795-802 (2014) - 2013
- [j18]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): 115-124 (2013) - [j17]Martin Vogt, Preeti Iyer, Gerald M. Maggiora, Jürgen Bajorath:
Conditional Probabilities of Activity Landscape Features for Individual Compounds. J. Chem. Inf. Model. 53(7): 1602-1612 (2013) - 2012
- [j16]Gerald M. Maggiora:
Is there a future for computational chemistry in drug research? J. Comput. Aided Mol. Des. 26(1): 87-90 (2012) - 2011
- [j15]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): 699-708 (2011) - [j14]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): 1259-1270 (2011)
2000 – 2009
- 2007
- [j13]Akshay S. Raghavendra, Gerald M. Maggiora:
Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces. J. Chem. Inf. Model. 47(4): 1328-1340 (2007) - 2006
- [j12]Gerald M. Maggiora:
On Outliers and Activity Cliffs-Why QSAR Often Disappoints. J. Chem. Inf. Model. 46(4): 1535 (2006) - 2004
- [j11]Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora:
Data Shaving: A Focused Screening Approach. J. Chem. Inf. Model. 44(2): 470-479 (2004) - 2000
- [j10]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): 39-51 (2000)
1990 – 1999
- 1999
- [j9]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): 79-93 (1999) - [c2]James R. Blinn, Douglas C. Rohrer, Gerald M. Maggiora:
Field-Based Similarity Forcing in Energy Minimization and Molecular Matching. Pacific Symposium on Biocomputing 1999: 415-425 - 1997
- [j8]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): 934-954 (1997) - 1996
- [j7]Cheng Cheng, Gerald M. Maggiora, Michael S. Lajiness, Mark A. Johnson:
Four Association Coefficients for Relating Molecular Similarity Measures. J. Chem. Inf. Comput. Sci. 36(4): 909-915 (1996) - 1995
- [j6]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): 1474-1482 (1995) - [j5]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): 568-578 (1995) - 1994
- [j4]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): 527-535 (1994) - 1992
- [j3]Gerald M. Maggiora, David W. Elrod, Robert G. Trenary:
Computational neural networks as model-free mapping devices. J. Chem. Inf. Comput. Sci. 32(6): 732-741 (1992) - 1990
- [j2]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): 477-484 (1990)
1980 – 1989
- 1989
- [c1]David W. Elrod, Gerald M. Maggiora, Robert G. Trenary:
Predicting Chemical Reactions with a Neural Network. Great Lakes Computer Science Conference 1989: 392-398 - 1988
- [j1]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): 271-281 (1988)
Coauthor Index
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