Gerald M. Maggiora: search on Z-Library

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1

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

Mestres, Jordi, Rohrer, Douglas C., Maggiora, Gerald M.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 484 KB

english, 1997

2

Ab initio quantum-mechanical characterization of the electronic states of anthraquinone, quinizarin, and 1,4-diamino anthraquinone

J. D. Petke, Paul Butler, Gerald M. Maggiora

Journal:

International Journal of Quantum Chemistry

Year:

1985

Language:

english

File:

PDF, 784 KB

english, 1985

3

Molecular Similarity in Medicinal Chemistry

Maggiora, Gerald, Vogt, Martin, Stumpfe, Dagmar, Bajorath, Jürgen

Journal:

Journal of Medicinal Chemistry

Year:

2014

Language:

english

File:

PDF, 2.68 MB

english, 2014

4

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

Joachim Petit, Nathalie Meurice, Christine Kaiser, Gerald Maggiora

Journal:

Bioorganic & Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 583 KB

english, 2012

5

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

Gerald M. Maggiora

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 2.01 MB

english, 2011

6

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

Burton, Julien, Petit, Joachim, Danloy, Emeric, Maggiora, Gerald M., Vercauteren, Daniel P.

Journal:

Molecular Informatics

Year:

2013

Language:

english

File:

PDF, 285 KB

english, 2013

7

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, Douglas C. Rohrer, Gerald M. Maggiora

Journal:

Journal of Computer-Aided Molecular Design

Year:

2000

Language:

english

File:

PDF, 172 KB

english, 2000

8

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

Raghavendra, Akshay S., Maggiora, Gerald M.

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 185 KB

english, 2007

9

On Outliers and Activity CliffsWhy QSAR Often Disappoints

Maggiora, Gerald M.

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 13 KB

english, 2006

10

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account

Hu, Ye, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2013

Language:

english

File:

PDF, 491 KB

english, 2013

11

The impact of chemoinformatics on drug discovery in the pharmaceutical industry

Martinez-Mayorga, Karina, Madariaga-Mazon, Abraham, Medina-Franco, José L., Maggiora, Gerald

Journal:

Expert Opinion on Drug Discovery

Year:

2020

Language:

english

File:

PDF, 1.63 MB

english, 2020

12

Is there a future for computational chemistry in drug research?

Gerald M. Maggiora

Journal:

Journal of Computer-Aided Molecular Design

Year:

2012

Language:

english

File:

PDF, 118 KB

english, 2012

13

Theoretical probes of activated-complex structure and properties: substituent effects in carbonyl addition

Williams, Ian H., Spangler, Dale, Maggiora, Gerald M., Schowen, Richard L.

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 880 KB

english, 1985

14

Ab initio calculations on large molecules using molecular fragments. Initial studies on open shell systems

Timothy D. Davis, Ralph E. Christoffersen, Gerald M. Maggiora

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 410 KB

english, 1973

15

Dipole sums and intermolecular interaction coefficients derived from refractive index data

Jonathan A. Yoffe, Gerald M. Maggiora, A. Terry Amos

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1986

Language:

english

File:

PDF, 586 KB

english, 1986

16

A General Analysis of Field-Based Molecular Similarity Indices

Gerald M. Maggiora, James D. Petke, Jordi Mestres

Journal:

Journal of Mathematical Chemistry

Year:

2002

Language:

english

File:

PDF, 146 KB

english, 2002

17

Structural characterization of a special-pair chlorophyll dimer model of P700

Tetsuro Oie, Gerald M. Maggiora, Ralph E. Christoffersen

Journal:

International Journal of Quantum Chemistry

Year:

1982

Language:

english

File:

PDF, 690 KB

english, 1982

18

STEREOELECTRONIC PROPERTIES OF PHOTOSYNTHETIC AND RELATED SYSTEMS—VIII. AB INITIO QUANTUM MECHANICAL CHARACTERIZATION OF THE ELECTRONIC STRUCTURE AND SPECTRUM OF THE BACTERIOPHEOPHORBIDE a ANION RADICAL

J. D. Petke, Gerald M. Maggiora, Lester L. Shipman, Ralph E. Christoffersen

Journal:

Photochemistry and Photobiology

Year:

1980

Language:

english

File:

PDF, 472 KB

english, 1980

19

A heuristic approach to predicting the tertiary structure of bovine somatotropin

Carlacci, Louis, Chou, Kuo Chen, Maggiora, Gerald M.

Journal:

Year:

1991

Language:

english

File:

PDF, 2.97 MB

english, 1991

20

Ab initio calculations on large molecules using molecular fragments. Nitroxide spin label characterizations

Davis, Timothy D., Christoffersen, Ralph E., Maggiora, Gerald M.

Journal:

Journal of the American Chemical Society

Year:

1975

Language:

english

File:

PDF, 976 KB

english, 1975

21

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

Gerald M. Maggiora

Journal:

Journal of Theoretical Biology

Year:

1973

Language:

english

File:

PDF, 589 KB

english, 1973

22

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

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

Journal:

Tetrahedron Computer Methodology

Year:

1990

Language:

english

File:

PDF, 538 KB

english, 1990

23

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

Ian H. Williams, Gerald M. Maggiora

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 1000 KB

english, 1982

24

Synthesis of Platinum(II) Chiral Tetraamine Coordination Complexes

Nefzi, Adel, Hoesl, Cornelia E., Pinilla, Clemencia, Kauffman, George B., Maggiora, Gerald M., Pasquale, Elena, Houghten, Richard A.

Journal:

Journal of Combinatorial Chemistry

Year:

2006

Language:

english

File:

PDF, 238 KB

english, 2006

25

Corrigenda

Hutley, Barrie G., Mountain, Ann E., Williams, Ian H., Maggiora, Gerald M., Schowen, Richard L., Gupta, Ramesh C., Slawin, Alexandra M. Z., Stoodley, Richard J., Williams, David J., Arif, Atta M., Cow

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1986

Language:

english

File:

PDF, 65 KB

english, 1986

26

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

Zhang, Bijun, Vogt, Martin, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

27

ChemInform Abstract: COUPLING OF PROTON MOTIONS IN CATALYTIC ACTIVATED COMPLEXES, MODEL POTENTIAL-ENERGY SURFACES FOR HYDROGEN-BOND CHAINS

GANDOUR, RICHARD D., MAGGIORA, GERALD M., SCHOWEN, RICHARD L.

Journal:

Chemischer Informationsdienst

Year:

1975

File:

PDF, 131 KB

1975

28

Hierarchical Strategy for Identifying Active Chemotype Classes in Compound Databases

José Luis Medina-Franco, Joachim Petit, Gerald M. Maggiora

Journal:

Chemical Biology & Drug Design

Year:

2006

Language:

english

File:

PDF, 515 KB

english, 2006

29

DEVELOPMENT OF THEORETICAL METHODOLOGY FOR LARGE MOLECULES

Gerald M. Maggiora, Ralph E. Christoffersen, Jonathan A. Yoffe, J. D. Petke

Journal:

Annals of the New York Academy of Sciences

Year:

1981

Language:

english

File:

PDF, 805 KB

english, 1981

30

Conditional Probabilities of Activity Landscape Features for Individual Compounds

Vogt, Martin, Iyer, Preeti, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Year:

2013

Language:

english

File:

PDF, 2.74 MB

english, 2013

31

Hit-Directed Nearest-Neighbor Searching

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

Journal:

Journal of Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 280 KB

english, 2005

32

An augmented ribbon model of protein structure

Victor A. Nicholson, Gerald M. Maggiora

Journal:

Journal of Mathematical Chemistry

Year:

1992

Language:

english

File:

PDF, 1.05 MB

english, 1992

33

Evaluating molecular similarity using reduced representations of the electron density

Nathalie Meurice, Gerald M. Maggiora, Daniel P. Vercauteren

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 565 KB

english, 2005

34

Ab initio configuration interaction and random phase approximation calculations of the excited singlet and triplet states of adenine and guanine

Petke, James D., Maggiora, Gerald M., Christoffersen, Ralph E.

Journal:

Journal of the American Chemical Society

Year:

1990

Language:

english

File:

PDF, 1.20 MB

english, 1990

35

Ab initio calculations on large molecules using molecular fragments. Unrestricted Hartree-Fock calculations of the low-lying states of formaldehyde and its radical ions

Davis, Timothy D., Maggiora, Gerald M., Christoffersen, Ralph E.

Journal:

Journal of the American Chemical Society

Year:

1974

Language:

english

File:

PDF, 1.16 MB

english, 1974

36

Ab initio calculations on large molecules using molecular fragments. Generalization and characteristics of floating spherical Gaussian basis sets

Maggiora, Gerald M., Christoffersen, Ralph E.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 936 KB

english, 1976

37

Quantum Chemistry, student editionby John P. Lowe

Review by: Gerald M. Maggiora

Journal:

American Scientist

Year:

1980

Language:

english

File:

PDF, 870 KB

english, 1980

38

Evaluation of approximations in molecular exciton theory. 1. Applications to dimeric systems of interest in photosynthesis

LaLonde, Donna E., Petke, James D., Maggiora, Gerald M.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 883 KB

english, 1988

39

Excited states of all-trans and 11-cis retinal: All valence-electron SCF-MO-CI calculations

Ludwik J. Weimann, Gerald M. Maggiora, Paul E. Blatz

Journal:

International Journal of Quantum Chemistry

Year:

1975

Language:

english

File:

PDF, 877 KB

english, 1975

40

STEREOELECTRONIC PROPERTIES OF PHOTOSYNTHETIC AND RELATED SYSTEMS—VII. AB INITIO QUANTUM MECHANICAL CHARACTERIZATION OF THE ELECTRONIC STRUCTURE AND SPECTRA OF CHLOROPHYLLIDE a AND BACTERIOCHLOROPHYLLIDE a CATION RADICALS

J. D. Petke, Gerald M. Maggiora, Lester L. Shipman, Ralph E. Christoffersen

Journal:

Photochemistry and Photobiology

Year:

1980

Language:

english

File:

PDF, 816 KB

english, 1980

41

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

Yongye, Austin B., Byler, Kendall, Santos, Radleigh, Martínez-Mayorga, Karina, Maggiora, Gerald M., Medina-Franco, José L.

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 4.77 MB

english, 2011

42

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

Vogt, Martin, Stumpfe, Dagmar, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 5.38 MB

english, 2016

43

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

Ralph E. Christoffersen, Gerald M. Maggiora

Journal:

Chemical Physics Letters

Year:

1969

Language:

english

File:

PDF, 475 KB

english, 1969

44

Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules

Tetsuro Oie, Gerald M. Maggiora, Ralph E. Christoffersen

Journal:

International Journal of Quantum Chemistry

Year:

1976

Language:

english

File:

PDF, 671 KB

english, 1976

45

Strategies for the Use of Mixture-Based Synthetic Combinatorial Libraries: Scaffold Ranking, Direct Testing In Vivo, and Enhanced Deconvolution by Computational Methods

Houghten, Richard A., Pinilla, Clemencia, Giulianotti, Marc A., Appel, Jon R., Dooley, Colette T., Nefzi, Adel, Ostresh, John M., Yu, Yongping, Maggiora, Gerald M., Medina-Franco, Jose L., Brunner, Da

Journal:

Journal of Combinatorial Chemistry

Year:

2008

Language:

english

File:

PDF, 1.83 MB

english, 2008

46

Intermolecular interaction energies from minimal-basis SCF calculations. Interactions pertinent to formaldehyde hydration

Gerald M. Maggiora, Ian H. Williams

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1982

Language:

english

File:

PDF, 900 KB

english, 1982

47

Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds

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

Journal:

Journal of Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

48

Linearity and the unimportance of tunnelling in hydride transfer: ab initio MO studies

Hutley, Barrie G., Mountain, Ann E., Williams, Ian H., Maggiora, Gerald M., Schowen, Richard L.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1986

Language:

english

File:

PDF, 229 KB

english, 1986

49

Design of chemical space networks on the basis of Tversky similarity

Wu, Mengjun, Vogt, Martin, Maggiora, Gerald M., Bajorath, Jürgen

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 4.06 MB

english, 2016

50

Molecular Orbital Evidence for Weiss's Oxyhæmoglobin Structure

VIALE, RICHARD O., MAGGIORA, GERALD M., INGRAHAM, LLOYD L.

Journal:

Year:

1964

File:

PDF, 255 KB

1964

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