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List of works by Gerry M. Maggiora

A cell-based fascin bioassay identifies compounds with potential anti-metastasis or cognition-enhancing functions.

scientific article

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

scientific article published in September 1994

A heuristic approach to predicting the tertiary structure of bovine somatotropin.

scientific article

A molecular field-based similarity approach to pharmacophoric pattern recognition.

scientific article published in April 1997

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

scientific article published on 01 January 1999

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

scientific article published on 01 January 2000

A preliminary 3-D model of the tertiary fold of the polymerase domain of HIV-1 reverse transcriptase

scientific article published on March 1, 1992

A similarity-based data-fusion approach to the visual characterization and comparison of compound databases.

scientific article

A simple mathematical approach to the analysis of polypharmacology and polyspecificity data.

scientific article

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account ⬇️

scientific article published on January 8, 2013

An energy-based approach to packing the 7-helix bundle of bacteriorhodopsin ⬇️

scientific article published on June 1, 1992

Assessment of the consistency of medicinal chemists in reviewing sets of compounds.

scientific article published in September 2004

Chemistry computer center

scientific article published on 01 November 1980

Comparing protein structures: A Gaussian-based approach to the three-dimensional structural similarity of proteins

scientific article published on 01 January 2001

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

scientific article published on 07 June 2015

Consensus models of activity landscapes with multiple chemical, conformer, and property representations

scientific article published on 09 June 2011

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

scientific article published on 29 September 2015

Domain structural class prediction ⬇️

scientific article published on July 1, 1998

Electronic structure of porphyrins. All valence electron self-consistent field molecular orbital calculations of free base, magnesium, and aquomagnesium porphines ⬇️

scientific article published on October 3, 1973

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

scientific article published on 01 November 2015

Field-based similarity forcing in energy minimization and molecular matching

scientific article published on 01 January 1999

Hit-directed nearest-neighbor searching.

scientific article published in January 2005

Implementing drug screening programs using molecular similarity methods

scientific article published on 01 January 1989

Is imatinib a prototypical example of targeted drug therapy?

scientific article published on 21 September 2016

Large compound databases for structure-activity relationships studies in drug discovery.

scientific article

Mass-weighted molecular dynamics simulation of cyclic polypeptides

scientific article published on 01 August 1991

Molecular Orbital Evidence for Weiss's Oxyhæmoglobin Structure

scientific article published in Nature

Molecular diversity: from small to large, emerging to enabling

scientific article published on 20 May 2008

Molecular similarity measures

scientific article published on 01 January 2004

Molecular similarity measures.

scientific article published in January 2011

Molecular similarity: a basis for designing drug screening programs

scientific article published on 01 January 1989

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

scientific article

Predicting protein structural classes from amino acid composition: application of fuzzy clustering.

scientific article

Prediction and classification of domain structural classes ⬇️

scientific article published on April 1, 1998

Prospective feasibility trial for genomics-informed treatment in recurrent and progressive glioblastoma.

scientific article published on 26 October 2017

Quantum mechanical SCF/CI studies as probes of macromolecular structure: methodological aspects of spectral comparisons

scientific article published on 01 January 1989

Role of loop-helix interactions in stabilizing four-helix bundle proteins ⬇️

scientific article published on August 15, 1992

Rough Set Theory as an Interpretable Method for Predicting the Inhibition of Cytochrome P450 1A2 and 2D6.

scientific article

Softening the Rule of Five—where to draw the line? ⬇️

scientific article published on December 17, 2011

Synthesis of platinum(II) chiral tetraamine coordination complexes.

scientific article published in September 2006

The electronic spectra of the isomers of reduced l-alkyl-nicotinamide

scientific article published on 01 May 1969

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

scientific article

Theoretical aspects of the structural chemistry of biotin I. The electronic structure of biotin and protonated biotins ⬇️

scientific article published on 01 October 1973

Theoretical aspects of the structural chemistry of biotin. II. Carboxylated biotins.

scientific article

Topological analysis of hydrogen bonding in protein structure.

scientific article

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