Search Results - "Ewing, Todd J.A"

DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases by Ewing, T J, Makino, S, Skillman, A G, Kuntz, I D

“…In this paper we describe the search strategies developed for docking flexible molecules to macomolecular sites that are incorporated into the widely…”
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A novel mechanism for inhibition of HIV-1 reverse transcriptase by Skillman, A.Geoffrey, Maurer, Karl W, Roe, Diana C, Stauber, Margaret J, Eargle, Dolan, Ewing, Todd J.A, Muscate, Angelika, Davioud-Charvet, Elisabeth, Medaglia, Maxine V, Fisher, Robert J, Arnold, Edward, Gao, Hong-Qiang, Buckheit, Robert, Boyer, Paul L, Hughes, Stephen H, Kuntz, Irwin D, Kenyon, George L

“…The human immunodeficiency virus (HIV) epidemic is an important medical problem. Although combination drug regimens have produced dramatic decreases in viral…”
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Critical evaluation of search algorithms for automated molecular docking and database screening by Ewing, Todd J. A., Kuntz, Irwin D.

“…The DOCK program explores possible orientations of a molecule within a macromolecular active site by superimposing atoms onto precomputed site points. Here we…”
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Potent, Low-Molecular-Weight Non-Peptide Inhibitors of Malarial Aspartyl Protease Plasmepsin II by Haque, Tasir S, Skillman, A. Geoffrey, Lee, Christina E, Habashita, Hiromu, Gluzman, Ilya Y, Ewing, Todd J. A, Goldberg, Daniel E, Kuntz, Irwin D, Ellman, Jonathan A

“…A number of single-digit nanomolar, low-molecular-weight plasmepsin II aspartyl protease inhibitors have been identified using combinatorial chemistry and…”
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DREAM++: flexible docking program for virtual combinatorial libraries by Makino, S, Ewing, T J, Kuntz, I D

“…We present a set of programs, DREAM+2 (Docking and Reaction programs using Efficient seArch Methods written in C++), for docking computationally generated…”
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New molecular shape descriptors: application in database screening by Good, A C, Ewing, T J, Gschwend, D A, Kuntz, I D

“…Geometric descriptors are becoming popular tools for encoding molecular shape, for use in database screening and clustering calculations. They provide…”
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Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D by Kick, Ellen K., Roe, Diana C., Geoffrey Skillman, A., Liu, Guangcheng, Ewing, Todd J.A., Sun, Yaxiong, Kuntz, Irwin D., Ellman, Jonathan A.

“…Background: The identification of potent small molecule ligands to receptors and enzymes is one of the major goals of chemical and biological research. Two…”
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A Comparison of Perturbation Methods and Poisson-Boltzmann Electrostatics Calculations for Estimation of Relative Solvation Free Energies by Ewing, Todd J. A, Lybrand, Terry P

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