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There are 22011 results for: content related to: Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

  1. Docking

    Computational Drug Design: A Guide for Computational and Medicinal Chemists

    David C. Young, Pages: 133–160, 2009

    Published Online : 25 FEB 2009, DOI: 10.1002/9780470451854.ch12

  2. Small Molecule Docking and Scoring

    Reviews in Computational Chemistry, Volume 17

    Ingo Muegge, Matthias Rarey, Pages: 1–60, 2001

    Published Online : 26 DEC 2001, DOI: 10.1002/0471224413.ch1

  3. Best Matching Protein Conformations and Docking Programs for a Virtual Screening Campaign Against SMO Receptor

    Molecular Informatics

    Volume 35, Issue 8-9, September 2016, Pages: 340–349, Giorgio Amendola, Danilo Di Maio, Valeria La Pietra and Sandro Cosconati

    Version of Record online : 11 MAY 2016, DOI: 10.1002/minf.201501021

  4. Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes

    Journal of Computational Chemistry

    Volume 31, Issue 11, August 2010, Pages: 2109–2125, Xun Li, Yan Li, Tiejun Cheng, Zhihai Liu and Renxiao Wang

    Version of Record online : 1 FEB 2010, DOI: 10.1002/jcc.21498

  5. Docking and Scoring for Structure-based Drug Design

    Bioinformatics - From Genomes to Therapies

    Matthias Rarey, Jörg Degen, Ingo Reulecke, Pages: 541–599, 2008

    Published Online : 5 FEB 2008, DOI: 10.1002/9783527619368.ch16

  6. Structure-Based Library Design

    Virtual Screening for Bioactive Molecules

    Hans-Joachim Böhm, Gisbert Schneider, Pages: 229–264, 2008

    Published Online : 4 MAR 2008, DOI: 10.1002/9783527613083.ch11

  7. You have full text access to this OnlineOpen article
    Protein social behavior makes a stronger signal for partner identification than surface geometry

    Proteins: Structure, Function, and Bioinformatics

    Volume 85, Issue 1, January 2017, Pages: 137–154, Elodie Laine and Alessandra Carbone

    Version of Record online : 20 NOV 2016, DOI: 10.1002/prot.25206

  8. Modeling of ribonucleic acid–ligand interactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 5, Issue 6, November/December 2015, Pages: 425–439, Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson and Janusz M. Bujnicki

    Version of Record online : 14 SEP 2015, DOI: 10.1002/wcms.1226

  9. Ensemble-Docking Approach on BACE-1: Pharmacophore Perception and Guidelines for Drug Design

    ChemMedChem

    Volume 2, Issue 5, May 14, 2007, Pages: 667–678, Vittorio Limongelli, Luciana Marinelli, Sandro Cosconati, Hannes A. Braun, Boris Schmidt and Ettore Novellino

    Version of Record online : 3 APR 2007, DOI: 10.1002/cmdc.200600314

    Corrected by:

    Corrigendum: Ensemble-Docking Approach on BACE-1: Pharmacophore Perception and Guidelines for Drug Design

    Vol. 2, Issue 6, 740, Version of Record online: 31 MAY 2007

  10. Outstanding challenges in protein–ligand docking and structure-based virtual screening

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 229–259, Bohdan Waszkowycz, David E. Clark and Emanuela Gancia

    Version of Record online : 16 MAR 2011, DOI: 10.1002/wcms.18

  11. Improvements, trends, and new ideas in molecular docking: 2012–2013 in review

    Journal of Molecular Recognition

    Volume 28, Issue 10, October 2015, Pages: 581–604, Elizabeth Yuriev, Jessica Holien and Paul A. Ramsland

    Version of Record online : 21 MAR 2015, DOI: 10.1002/jmr.2471

  12. Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation

    Proteins: Structure, Function, and Bioinformatics

    Volume 42, Issue 2, 1 February 2001, Pages: 279–293, Andrew I. Su, David M. Lorber, G. Scott Weston, Walter A. Baase, Brian W. Matthews and Brian K. Shoichet

    Version of Record online : 7 DEC 2000, DOI: 10.1002/1097-0134(20010201)42:2<279::AID-PROT150>3.0.CO;2-U

  13. You have free access to this content
    Prediction of ligand-binding sites of proteins by molecular docking calculation for a random ligand library

    Protein Science

    Volume 20, Issue 1, January 2011, Pages: 95–106, Yoshifumi Fukunishi and Haruki Nakamura

    Version of Record online : 10 DEC 2010, DOI: 10.1002/pro.540

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    Shape- and Chemical Feature-Based 3D-Pharmacophore Model Generation and Virtual Screening: Identification of Potential Leads for P. falciparum DHFR Enzyme Inhibition

    Chemical Biology & Drug Design

    Volume 75, Issue 1, January 2010, Pages: 115–126, Legesse Adane, Dhilon. S. Patel and Prasad V. Bharatam

    Version of Record online : 5 NOV 2009, DOI: 10.1111/j.1747-0285.2009.00908.x

  15. You have full text access to this OnlineOpen article
    Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment

    Proteins: Structure, Function, and Bioinformatics

    Volume 84, Issue S1, September 2016, Pages: 323–348, Marc F. Lensink, Sameer Velankar, Andriy Kryshtafovych, Shen-You Huang, Dina Schneidman-Duhovny, Andrej Sali, Joan Segura, Narcis Fernandez-Fuentes, Shruthi Viswanath, Ron Elber, Sergei Grudinin, Petr Popov, Emilie Neveu, Hasup Lee, Minkyung Baek, Sangwoo Park, Lim Heo, Gyu Rie Lee, Chaok Seok, Sanbo Qin, Huan-Xiang Zhou, David W. Ritchie, Bernard Maigret, Marie-Dominique Devignes, Anisah Ghoorah, Mieczyslaw Torchala, Raphaël A.G. Chaleil, Paul A. Bates, Efrat Ben-Zeev, Miriam Eisenstein, Surendra S. Negi, Zhiping Weng, Thom Vreven, Brian G. Pierce, Tyler M. Borrman, Jinchao Yu, Françoise Ochsenbein, Raphaël Guerois, Anna Vangone, João P.G.L.M. Rodrigues, Gydo van Zundert, Mehdi Nellen, Li Xue, Ezgi Karaca, Adrien S.J. Melquiond, Koen Visscher, Panagiotis L. Kastritis, Alexandre M.J.J. Bonvin, Xianjin Xu, Liming Qiu, Chengfei Yan, Jilong Li, Zhiwei Ma, Jianlin Cheng, Xiaoqin Zou, Yang Shen, Lenna X. Peterson, Hyung-Rae Kim, Amit Roy, Xusi Han, Juan Esquivel-Rodriguez, Daisuke Kihara, Xiaofeng Yu, Neil J. Bruce, Jonathan C. Fuller, Rebecca C. Wade, Ivan Anishchenko, Petras J. Kundrotas, Ilya A. Vakser, Kenichiro Imai, Kazunori Yamada, Toshiyuki Oda, Tsukasa Nakamura, Kentaro Tomii, Chiara Pallara, Miguel Romero-Durana, Brian Jiménez-García, Iain H. Moal, Juan Férnandez-Recio, Jong Young Joung, Jong Yun Kim, Keehyoung Joo, Jooyoung Lee, Dima Kozakov, Sandor Vajda, Scott Mottarella, David R. Hall, Dmitri Beglov, Artem Mamonov, Bing Xia, Tanggis Bohnuud, Carlos A. Del Carpio, Eichiro Ichiishi, Nicholas Marze, Daisuke Kuroda, Shourya S. Roy Burman, Jeffrey J. Gray, Edrisse Chermak, Luigi Cavallo, Romina Oliva, Andrey Tovchigrechko and Shoshana J. Wodak

    Version of Record online : 1 JUN 2016, DOI: 10.1002/prot.25007

  16. Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3346–3355, Marcelo O. Rodrigues, Marcos V. de Paula, Kaline A. Wanderley, Iane B. Vasconcelos, Severino Alves Jr. and Thereza A. Soares

    Version of Record online : 8 JUN 2012, DOI: 10.1002/qua.24211

  17. Research Article: pso@autodock: A Fast Flexible Molecular Docking Program Based on Swarm Intelligence

    Chemical Biology & Drug Design

    Volume 70, Issue 6, December 2007, Pages: 475–484, Vigneshwaran Namasivayam and Robert Günther

    Version of Record online : 6 NOV 2007, DOI: 10.1111/j.1747-0285.2007.00588.x

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    Cover Image, Volume 34, Issue 11

    Journal of Computational Chemistry

    Volume 34, Issue 11, 30 April 2013, Pages: i–ii,

    Version of Record online : 20 MAR 2013, DOI: 10.1002/jcc.23289

  19. DOCK 6: Impact of new features and current docking performance

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1132–1156, William J. Allen, Trent E. Balius, Sudipto Mukherjee, Scott R. Brozell, Demetri T. Moustakas, P. Therese Lang, David A. Case, Irwin D. Kuntz and Robert C. Rizzo

    Version of Record online : 27 APR 2015, DOI: 10.1002/jcc.23905

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    Ligand solvation in molecular docking

    Proteins: Structure, Function, and Bioinformatics

    Volume 34, Issue 1, 1 January 1999, Pages: 4–16, Brian K. Shoichet, Andrew R. Leach and Irwin D. Kuntz

    Version of Record online : 1 OCT 1999, DOI: 10.1002/(SICI)1097-0134(19990101)34:1<4::AID-PROT2>3.0.CO;2-6