Gerald M. Maggiora

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Lessons learned from the design of chemical space networks and opportunities for new applications

Jürgen Bajorath, Martin Vogt, Dagmar Stumpfe, 2016, Journal of Computer-Aided Molecular Design.

Gerald M. Maggiora, Douglas C. Rohrer, James R. Blinn, 1999, Pacific Symposium on Biocomputing.

A Practical Strategy for Directed Compound Acquisition

Michael S. Lajiness, Gerald M. Maggiora, Veerabahu Shanmugasundaram, 2005 .

Is there a future for computational chemistry in drug research?

Gerald M. Maggiora, 2011, Journal of Computer-Aided Molecular Design.

A consensus procedure for predicting the location of alpha-helical transmembrane segments in proteins

Gerald M. Maggiora, L. A. Parodi, C. A. Granatir, 1994, Comput. Appl. Biosci..

Predicting the Three-Dimensional Structure of Proteins by Homology-Based Model Building

Gerald M. Maggiora, James R. Blinn, C. A. Granatir, 1991 .

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

Jordi Mestres, Gerald M. Maggiora, Douglas C. Rohrer, 2000, J. Comput. Aided Mol. Des..

MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches

Jordi Mestres, Gerald M. Maggiora, Douglas C. Rohrer, 1997, J. Comput. Chem..

Modelling in drug design I: Looking for buried treasures: The search for new drug leads in large chemical databases

Mark A. Johnson, Gerald M. Maggiora, M. S. Lajiness, 1988 .

Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations

José L. Medina-Franco, Kendall G. Byler, Austin B. Yongye, 2011, J. Chem. Inf. Model..

Applications for neural networks in chemistry. 2. A general connectivity representation for the prediction of regiochemistry

Gerald M. Maggiora, David W. Elrod, Robert G. Trenary, 1990 .

Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2‐phenyl pyrimidine

Paul G. Mezey, Mark A. Johnson, P. Duane Walker, 1995, J. Comput. Chem..

Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures

Jürgen Bajorath, Martin Vogt, Bijun Zhang, 2015, Journal of Computer-Aided Molecular Design.

Predicting Chemical Reactions with a Neural Network

Gerald M. Maggiora, David W. Elrod, Robert G. Trenary, 1989, Great Lakes Computer Science Conference.

Computational neural networks as model-free mapping devices

Gerald M. Maggiora, Robert G. Trenary, David W. Elrod, 1992, J. Chem. Inf. Comput. Sci..

Conditional Probabilities of Activity Landscape Features for Individual Compounds

Jürgen Bajorath, Preeti Iyer, Martin Vogt, 2013, J. Chem. Inf. Model..

Chemical space networks: a powerful new paradigm for the description of chemical space

Jürgen Bajorath, Gerald M. Maggiora, G. Maggiora, 2014, Journal of Computer-Aided Molecular Design.

Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures

Jürgen Bajorath, Martin Vogt, Bijun Zhang, 2015, Journal of Computer-Aided Molecular Design.

Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems

Paul G. Mezey, Mark A. Johnson, P. Duane Walker, 1995, J. Chem. Inf. Comput. Sci..

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account

Jürgen Bajorath, Ye Hu, Gerald M. Maggiora, 2013, Journal of Computer-Aided Molecular Design.

Design of chemical space networks on the basis of Tversky similarity

Jürgen Bajorath, Martin Vogt, Gerald M. Maggiora, 2015, Journal of Computer-Aided Molecular Design.

Four Association Coefficients for Relating Molecular Similarity Measures

Cheng Cheng, Mark A. Johnson, Gerald M. Maggiora, 1996, J. Chem. Inf. Comput. Sci..

Design and characterization of chemical space networks for different compound data sets

Jürgen Bajorath, Martin Vogt, Gerald M. Maggiora, 2015, Journal of Computer-Aided Molecular Design.

Symposium overview Minnesota Conference on Supercomputing in Biology: Proteins, Nucleic Acids, and Water

James Andrew McCammon, Gerald M. Maggiora, Stephen C. Harvey, 1988, J. Comput. Aided Mol. Des..

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors

Jordi Mestres, Gerald M. Maggiora, Douglas C. Rohrer, 1999, J. Comput. Aided Mol. Des..

Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces

Gerald M. Maggiora, Akshay S. Raghavendra, G. Maggiora, 2007, J. Chem. Inf. Model..

Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity

Jürgen Bajorath, Martin Vogt, Bijun Zhang, 2015, Journal of Computer-Aided Molecular Design.

Applications of neural networks in chemistry. 1. Prediction of electrophilic aromatic substitution reactions

Gerald M. Maggiora, David W. Elrod, Robert G. Trenary, 1990, J. Chem. Inf. Comput. Sci..

The reductionist paradox: are the laws of chemistry and physics sufficient for the discovery of new drugs?

Gerald M. Maggiora, G. Maggiora, 2011, J. Comput. Aided Mol. Des..

On Outliers and Activity Cliffs-Why QSAR Often Disappoints

Gerald M. Maggiora, G. Maggiora, 2006, J. Chem. Inf. Model..

A General Analysis of Field-Based Molecular Similarity Indices

Jordi Mestres, Gerald M. Maggiora, J. D. Petke, 2002 .

Nature and location of excited charge-transfer states in the porphine-magnesium porphine dimer

Gerald M. Maggiora, J. D. Petke, G. Maggiora, 1983 .

Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

Gerald M. Maggiora, Ralph E. Christoffersen, R. Christoffersen, 1969 .

Use and abuse of the distinguished-coordinate method for transition-state structure searching

Ian H. Williams, Gerald M. Maggiora, I. Williams, 1982 .

Theoretical models for solvation and catalysis in carbonyl addition

Ian H. Williams, D. A. Femec, Gerald M. Maggiora, 1983 .

Theoretical models for mechanism and catalysis in carbonyl addition

Ian H. Williams, Gerald M. Maggiora, Richard L. Schowen, 1980 .