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1

A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases

Ghose, Arup K., Viswanadhan, Vellarkad N., Wendoloski, John J.

Journal:

Journal of Combinatorial Chemistry

Year:

1999

Language:

english

File:

PDF, 277 KB

english, 1999

2

Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

Ghose, Arup K., Viswanadhan, Vellarkad N., Wendoloski, John J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 169 KB

english, 1998

3

Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy

Shen, Jian, Wendoloski, John

Journal:

Journal of Computational Chemistry

Year:

1996

Language:

english

File:

PDF, 599 KB

english, 1996

4

ChemInform Abstract: Estimating Aqueous Solvation and Lipophilicity of Small Organic Molecules: A Comparative Overview of Atom/Group Contribution Methods

Vellarkad N. Viswanadhan, Arup K. Ghose, John J. Wendoloski

Journal:

Year:

2001

File:

PDF, 26 KB

2001

5

The electrical nature of CH bonds and its relationship to infrared intensities

Kenneth B. Wiberg, John J. Wendoloski

Journal:

Journal of Computational Chemistry

Year:

1981

Language:

english

File:

PDF, 419 KB

english, 1981

6

Infrared intensities. Derivation of CH bond moments from out-of-plane bending modes

Kenneth B. Wiberg, John J. Wendoloski

Journal:

Chemical Physics Letters

Year:

1977

Language:

english

File:

PDF, 224 KB

english, 1977

7

Binding of phosphorus-containing inhibitors to thermolysin studied by the Poisson-Boltzmann method

Jian Shen, John Wendoloski

Journal:

Protein Science

Year:

1995

Language:

english

File:

PDF, 839 KB

english, 1995

8

Molecular dynamics effects on protein electrostatics

John J. Wendoloski, James B. Matthew

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1989

Language:

english

File:

PDF, 913 KB

english, 1989

9

Structural studies of the retroviral proteinase from avian myeloblastosis associated virus

Douglas H. Ohiendorf, Steven I. Foundling, John J. Wendoloski, Juraj Sedlacek, Peter Strop, F. Raymond Salemme

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1992

Language:

english

File:

PDF, 969 KB

english, 1992

10

1.56 Å structure of mature truncated human fibroblast collagenase

John C. Spurlino, Angela M. Smallwood, Dennis D. Carlton, Tracey M. Banks, Karen J. Vavra, Jeffrey S. Johnson, Ewell R. Cook, Joseph Falvo, Robert C. Wahl, Tricia A. Pulvino, John J. Wendoloski, Dougl

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1994

Language:

english

File:

PDF, 1.04 MB

english, 1994

11

The iron-quinone electron-acceptor complex of photosystem II

Bruce A. Diner, Vasili Petrouleas, John J. Wendoloski

Journal:

Physiologia Plantarum

Year:

1991

Language:

english

File:

PDF, 1.15 MB

english, 1991

12

Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods

Vellarkad N. Viswanadhan, Arup K. Ghose, John J. Wendoloski

Journal:

Perspectives in Drug Discovery and Design

Year:

2000

Language:

english

File:

PDF, 148 KB

english, 2000

13

Biophysical tools for structure-based drug design

John J. Wendoloski, Jian Shen, Maureen Toner Oliva, Patricia C. Weber

Journal:

Pharmacology & Therapeutics

Year:

1993

Language:

english

File:

PDF, 852 KB

english, 1993

14

THE FUNDAMENTALS OF PHARMACOPHORE MODELING IN COMBINATORIAL CHEMISTRY1*

Ghose, Arup K., Viswanadhan, Vellarkad N., Wendoloski, John J.

Journal:

Journal of Receptor and Signal Transduction Research

Year:

2001

Language:

english

File:

PDF, 278 KB

english, 2001

15

Identification of Compounds with Nanomolar Binding Affinity for Checkpoint Kinase-1 Using Knowledge-Based Virtual Screening

Lyne, Paul D., Kenny, Peter W., Cosgrove, David A., Deng, Chun, Zabludoff, Sonya, Wendoloski, John J., Ashwell, Susan

Journal:

Journal of Medicinal Chemistry

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

16

Enthalpies of formation of fused cyclobutane derivatives

Wiberg, Kenneth B., Wendoloski, John J.

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 986 KB

english, 1982

17

Charge redistribution in the molecular vibrations of acetylene, ethylene, ethane, methane, silane and the ammonium ion. Signs of the M-H bond moments

Wiberg, Kenneth B., Wendoloski, John J.

Journal:

Journal of Physical Chemistry

Year:

1984

Language:

english

File:

PDF, 1.05 MB

english, 1984

18

[Part 1: Physical Sciences] || Effect of Basis Set on Electron Populations Calculated by Using Bader's Criterion for Partitioning Electron Density between Atoms

Kenneth B. Wiberg and John J. Wendoloski

Journal:

Proceedings of the National Academy of Sciences

Year:

1981

Language:

english

File:

PDF, 542 KB

english, 1981

19

Electronic states of organic molecules. 2. Vibrational intensities for ethylene

Wiberg, Kenneth B., Wendoloski, John J.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 578 KB

english, 1976

20

Electronic states of organic molecules. I. Potential functions for the deformation of methane

Wiberg, Kenneth B., Ellison, G. Barney, Wendoloski, John J.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 725 KB

english, 1976

21

Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography

Ghose, Arup K., Logan, Margaret E., Treasurywala, Adi M., Wang, Hsin, Wahl, Robert C., Tomczuk, Bruce E., Gowravaram, Madhusudhan R., Jaeger, Edward P., Wendoloski, John J.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 2.64 MB

english, 1995

22

Electronic states of organic molecules. 3. Photoelectron spectra of cycloalkenes and methylenecycloalkanes

Wiberg, Kenneth B., Ellison, G. Barney, Wendoloski, John J., Brundle, C. R., Kuebler, N. A.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 415 KB

english, 1976

23

Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene

Spangler, Dale, Wendoloski, John J., Dupuis, Michel, Chen, Maynard M. L., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 716 KB

english, 1981

24

Electronic states of organic molecules. 6. Analysis of infrared intensities. The hybrid orbital rehybridization model. Charge distribution in molecules

Wiberg, Kenneth B., Wendoloski, John J.

Journal:

Journal of the American Chemical Society

Year:

1978

Language:

english

File:

PDF, 1.14 MB

english, 1978

25

Electronic states of organic molecules. 6. Dipole and quadrupole moments: the sign of the dipole moment for cyclopropene and the microwave spectrum of 3,3-dimethylcyclopropene

Wiberg, Kenneth B., Ellison, G. Barney, Wendoloski, John J., Pratt, William E., Harmony, Marlin D.

Journal:

Journal of the American Chemical Society

Year:

1978

Language:

english

File:

PDF, 432 KB

english, 1978

26

The molecular structure of hydrogen disulfide (H2S2) and barriers to internal rotation

Dixon, David A., Zeroka, Daniel J., Wendoloski, John J., Wasserman, Zelda R.

Journal:

Journal of Physical Chemistry

Year:

1985

Language:

english

File:

PDF, 413 KB

english, 1985

27

A normal coordinate analysis for cyclopropene

Wiberg, Kenneth B., Wendoloski, John J.

Journal:

Journal of Physical Chemistry

Year:

1979

Language:

english

File:

PDF, 746 KB

english, 1979

28

The pairwise correlated generalized valence bond model of electronic structure. III. Photoionization of the helium atom

Wendoloski, John J.

Journal:

The Journal of Chemical Physics

Year:

1975

Language:

english

File:

PDF, 558 KB

english, 1975

29

resonances of

Wendoloski, John J., Reinhardt, William P.

Journal:

Physical Review A

Year:

1978

Language:

english

File:

PDF, 574 KB

english, 1978

30

Vibrational intensities of cyclopropene. A molecular force field and dipole moment derivatives

Wiberg, Kenneth B., Dempsey, Richard C., Wendoloski, John J.

Journal:

Journal of Physical Chemistry

Year:

1984

Language:

english

File:

PDF, 947 KB

english, 1984

31

Electrostatic Field Around Cytochrome c: Theory and Energy Transfer Experiment

Scott H. Northrup, Theodore G. Wensel, Claude F. Meares, John J. Wendoloski and James B. Matthew

Journal:

Proceedings of the National Academy of Sciences

Year:

1990

Language:

english

File:

PDF, 1.00 MB

english, 1990

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