Search Results - "Kuntz, I. D."

The Maximal Affinity of Ligands by Kuntz, I. D., Chen, K., Sharp, K. A., Kollman, P. A.

“…We explore the question of what are the best ligands for macromolecular targets. A survey of experimental data on a large number of the strongest-binding…”
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Structure-Based Strategies for Drug Design and Discovery by Kuntz, Irwin D.

“…Most drugs have been discovered in random screens or by exploiting information about macromolecular receptors. One source of this information is in the…”
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Structure-based identification of an inducer of the low-pH conformational change in the influenza virus hemagglutinin: irreversible inhibition of infectivity by Hoffman, L R, Kuntz, I D, White, J M

“…Article Usage Stats Services JVI Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley…”
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Structure-Based Inhibitor Design by Using Protein Models for the Development of Antiparasitic Agents by Ring, Christine S., Sun, Eugene, Mckerrow, James H., Lee, Garson K., Rosenthal, Philip J., Kuntz, Irwin D., Cohen, Fred E.

“…The lack of an experimentally determined structure of a target protein frequently limits the application of structure-based drug design methods. In an effort…”
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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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Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones by Bodian, Dale L, Yamasaki, R. Bryan, Buswell, Richard L, Stearns, Jay F, White, Judith M, Kuntz, I. D

“…Influenza hemagglutinin (HA) undergoes a conformational change that is required for viral entry. The rearrangement includes exposure of the fusion peptide, a…”
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Adenosine Analogues as Selective Inhibitors of Glyceraldehyde-3-phosphate Dehydrogenase of Trypanosomatidae via Structure-Based Drug Design by Bressi, Jerome C, Verlinde, Christophe L. M. J, Aronov, Alex M, Shaw, My Le, Shin, Sam S, Nguyen, Lisa N, Suresh, Stephen, Buckner, Frederick S, Van Voorhis, Wesley C, Kuntz, Irwin D, Hol, Wim G. J, Gelb, Michael H

“…In our continuation of the structure-based design of anti-trypanosomatid drugs, parasite-selective adenosine analogues were identified as low micromolar…”
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Structure-Based Design of Nonpeptide Inhibitors Specific for the Human Immunodeficiency Virus 1 Protease by DesJarlais, R. L., Seibel, G. L., Kuntz, I. D., Furth, P. S., Alvarez, J. C., P. R. Ortiz de Montellano, DeCamp, D. L., Babé, L. M., Craik, C. S.

“…By using a structure-based computer-assisted search, we have found a butyrophenone derivative that is a selective inhibitor of the human immunodeficiency virus…”
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Molecular Similarity Based on DOCK-Generated Fingerprints by Briem, Hans, Kuntz, Irwin D

“…An alternative method for defining molecular similarity is presented. By using the docking program DOCK and a reference panel of protein binding sites,…”
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Protein docking and complementarity by Shoichet, B K, Kuntz, I D

“…Predicting the structures of protein-protein complexes is a difficult problem owing to the topographical and thermodynamic complexity of these structures. Past…”
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Spectroscopic Recognition of Guanine Dimeric Hairpin Quadruplexes by a Carbocyanine Dye by Chen, Qi, Kuntz, Irwin D., Shafer, Richard H.

“…Isolated guanine quadruplex structures have been described at high resolution both in solution and in the solid state. The existence of this unusual DNA…”
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Flexible ligand docking using a genetic algorithm by Oshiro, C M, Kuntz, I D, Dixon, J S

“…Two computational techniques have been developed to explore the orientational and conformational space of a flexible ligand within an enzyme. Both methods use…”
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Mutational and Secondary Structural Analysis of the Basolateral Sorting Signal of the Polymeric Immunoglobulin Receptor by Aroeti, Benjamin, Kosen, Phyllis A., Kuntz, Irwin D., Cohen, Fred E., Mostov, Keith E.

“…The 17-juxtamembrane cytoplasmic residues of the polymeric immunoglobulin receptor contain an autonomous basolateral targeting signal that does not mediate…”
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Structure-Based Discovery of Inhibitors of Thymidylate Synthase by Shoichet, Brian K., Stroud, Robert M., Santi, Daniel V., Kuntz, Irwin D., Perry, Kathy M.

“…A molecular docking computer program (DOCK) was used to screen the Fine Chemical Directory, a database of commercially available compounds, for molecules that…”
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Novel Cathepsin D Inhibitors Block the Formation of Hyperphosphorylated Tau Fragments in Hippocampus by Bi, Xiaoning, Haque, Tasir S., Zhou, Jun, Skillman, A. Geoffrey, Lin, Bin, Lee, Christine E., Kuntz, Irwin D., Ellman, Jonathan A., Lynch, Gary

“…: Lysosomal disturbances may be a contributing factor to Alzheimer's disease. We used novel compounds to test if suppression of the lysosomal protease…”
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Thermal expansion of a protein by Frauenfelder, Hans, Hartmann, Hermann, Karplus, Martin, Kuntz, I. D, Kuriyan, John, Parak, Fritz, Petsko, Gregory A, Ringe, Dagmar, Tilton, Robert F

“…The thermal expansion of a protein, metmyoglobin, was investigated by analysis of the refined X-ray crystal structures at 80 and 255-300 K. On heating from 80…”
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CombiDOCK: structure-based combinatorial docking and library design by Sun, Y, Ewing, T J, Skillman, A G, Kuntz, I D

“…We have developed a strategy for efficiently docking a large combinatorial library into a target receptor. For each scaffold orientation, all potential…”
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Matching chemistry and shape in molecular docking by Shoichet, B K, Kuntz, I D

“…We have added a chemical filter to the ligand placement algorithm of the molecular docking program DOCK. DOCK places ligands in receptors using local shape…”
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Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design by RUTENBER, E, FAUMAN, E. B, ROSE, J. R, CRAIK, C. S, STROUD, R. M, KEENAN, R. J, FONG, S, FURTH, P. S, ORTIZ DE MONTELLANO, P. R, MENG, E, KUNTZ, I. D, DECAMP, D. L, SALTO, R

“…A stable, non-peptide inhibitor of the protease from type 1 human immunodeficiency virus has been developed, and the stereochemistry of binding defined through…”
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Orientational sampling and rigid-body minimization in molecular docking by Meng, E C, Gschwend, D A, Blaney, J M, Kuntz, I D

“…The biological activities of proteins depend on specific molecular recognition and binding. Computational methods for predicting binding modes can facilitate…”
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