Gerald M. Maggiora

29 papers Misc 1Journal 27Unranked 1

Year	Rank	Type	Title / Venue / Authors
2022	J	`jnl`	Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics 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
2020	J	`jnl`	From Qualitative to Quantitative Analysis of Activity and Property Landscapes. J. Chem. Inf. Model. Gerald M. Maggiora, José L. Medina-Franco, Javed Iqbal, Martin Vogt, Jürgen Bajorath
2016	J	`jnl`	Design of chemical space networks on the basis of Tversky similarity. J. Comput. Aided Mol. Des. Mengjun Wu, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2016	J	`jnl`	Lessons learned from the design of chemical space networks and opportunities for new applications. J. Comput. Aided Mol. Des. Martin Vogt, Dagmar Stumpfe, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Design and characterization of chemical space networks for different compound data sets. J. Comput. Aided Mol. Des. Magdalena Zwierzyna, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2015	J	`jnl`	Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J. Comput. Aided Mol. Des. Bijun Zhang, Martin Vogt, Gerald M. Maggiora, Jürgen Bajorath
2014	J	`jnl`	Chemical space networks: a powerful new paradigm for the description of chemical space. J. Comput. Aided Mol. Des. Gerald M. Maggiora, Jürgen Bajorath
2013	J	`jnl`	Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account. J. Comput. Aided Mol. Des. Ye Hu, Gerald M. Maggiora, Jürgen Bajorath
2013	J	`jnl`	Conditional Probabilities of Activity Landscape Features for Individual Compounds. J. Chem. Inf. Model. Martin Vogt, Preeti Iyer, Gerald M. Maggiora, Jürgen Bajorath
2012	J	`jnl`	Is there a future for computational chemistry in drug research? J. Comput. Aided Mol. Des. Gerald M. Maggiora
2011	J	`jnl`	Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations. J. Chem. Inf. Model. Austin B. Yongye, Kendall G. Byler, Radleigh Santos, Karina Martínez-Mayorga, Gerald M. Maggiora, José L. Medina-Franco
2011	J	`jnl`	The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs? J. Comput. Aided Mol. Des. Gerald M. Maggiora
2007	J	`jnl`	Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces. J. Chem. Inf. Model. Akshay S. Raghavendra, Gerald M. Maggiora
2006	J	`jnl`	On Outliers and Activity Cliffs-Why QSAR Often Disappoints. J. Chem. Inf. Model. Gerald M. Maggiora
2004	J	`jnl`	Data Shaving: A Focused Screening Approach. J. Chem. Inf. Model. Suzanne K. Schreyer, Christian N. Parker, Gerald M. Maggiora
2000	J	`jnl`	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. Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
1999	J	`jnl`	A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. J. Comput. Aided Mol. Des. Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
1999	Misc	`conf`	Field-Based Similarity Forcing in Energy Minimization and Molecular Matching. Pacific Symposium on Biocomputing James R. Blinn, Douglas C. Rohrer, Gerald M. Maggiora
1997	J	`jnl`	MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches. J. Comput. Chem. Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora
1996	J	`jnl`	Four Association Coefficients for Relating Molecular Similarity Measures. J. Chem. Inf. Comput. Sci. Cheng Cheng, Gerald M. Maggiora, Michael S. Lajiness, Mark A. Johnson
1995	J	`jnl`	Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine. J. Comput. Chem. P. Duane Walker, Paul G. Mezey, Gerald M. Maggiora, Mark A. Johnson, James D. Petke
1995	J	`jnl`	Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems. J. Chem. Inf. Comput. Sci. P. Duane Walker, Gerald M. Maggiora, Mark A. Johnson, James D. Petke, Paul G. Mezey
1994	J	`jnl`	A consensus procedure for predicting the location of alpha-helical transmembrane segments in proteins. Comput. Appl. Biosci. L. A. Parodi, C. A. Granatir, Gerald M. Maggiora
1992	J	`jnl`	Computational neural networks as model-free mapping devices. J. Chem. Inf. Comput. Sci. Gerald M. Maggiora, David W. Elrod, Robert G. Trenary
1990	J	`jnl`	Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions. J. Chem. Inf. Comput. Sci. David W. Elrod, Gerald M. Maggiora, Robert G. Trenary
1989	—	`conf`	Predicting Chemical Reactions with a Neural Network. Great Lakes Computer Science Conference David W. Elrod, Gerald M. Maggiora, Robert G. Trenary
1988	J	`jnl`	Symposium overview Minnesota Conference on Supercomputing in Biology: Proteins, Nucleic Acids, and Water. J. Comput. Aided Mol. Des. George L. Wilcox, Florante A. Quiocho, Cyrus Levinthal, Stephen C. Harvey, Gerald M. Maggiora, James Andrew McCammon