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There are 17082 results for: content related to: Multivariate assessment of virtual screening experiments

  1. 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

  2. Consensus Computational Ligand-Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha

    Molecular Informatics

    Volume 31, Issue 3-4, April 2012, Pages: 246–258, Paul B. McKay, Darren Fayne, Hans W. Horn, Timothy James, Martin B. Peters, Giorgio Carta, Laura Caboni, Daniel K. Nevin, Trevor Price, Geoff Bradley, D. Clive Williams, Julia E. Rice and David G. Lloyd

    Version of Record online : 14 MAR 2012, DOI: 10.1002/minf.201100127

  3. Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

    Journal of Computational Chemistry

    Volume 34, Issue 11, 30 April 2013, Pages: 915–927, Xiaohua Zhang, Sergio E. Wong and Felice C. Lightstone

    Version of Record online : 23 JAN 2013, DOI: 10.1002/jcc.23214

  4. You have full text access to this OnlineOpen article
    Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 5, Issue 6, November/December 2015, Pages: 405–424, Qurrat Ul Ain, Antoniya Aleksandrova, Florian D. Roessler and Pedro J. Ballester

    Version of Record online : 28 AUG 2015, DOI: 10.1002/wcms.1225

  5. Structure-based virtual ligand screening with LigandFit: Pose prediction and enrichment of compound collections

    Proteins: Structure, Function, and Bioinformatics

    Volume 68, Issue 3, 15 August 2007, Pages: 712–725, Matthieu Montes, Maria A. Miteva and Bruno O. Villoutreix

    Version of Record online : 17 MAY 2007, DOI: 10.1002/prot.21405

  6. Hit Expansion from Screening Data Based upon Conditional Probabilities of Activity Derived from SAR Matrices

    Molecular Informatics

    Volume 34, Issue 2-3, February 2015, Pages: 134–146, Disha Gupta-Ostermann, Jenny Balfer and Jürgen Bajorath

    Version of Record online : 30 JAN 2015, DOI: 10.1002/minf.201400164

  7. Endoscopic diagnosis of gastric intestinal metaplasia: A prospective multicenter study

    Digestive Endoscopy

    Volume 25, Issue 5, September 2013, Pages: 526–534, Nobuhiro Fukuta, Kazunori Ida, Takahiro Kato, Noriya Uedo, Takashi Ando, Hidenobu Watanabe, Takuro Shimbo and Study Group for Investigating Endoscopic Diagnosis of Gastric Intestinal Metaplasia

    Version of Record online : 29 JAN 2013, DOI: 10.1111/den.12032

  8. You have free access to this content
    Efficacy and selectivity in flexible database docking

    Proteins: Structure, Function, and Bioinformatics

    Volume 37, Issue 3, 15 November 1999, Pages: 334–345, Ronald M.A. Knegtel and Markus Wagener

    Version of Record online : 15 DEC 1999, DOI: 10.1002/(SICI)1097-0134(19991115)37:3<334::AID-PROT3>3.0.CO;2-9

  9. A Molecular Dynamics Investigation of Mycobacterium tuberculosis Prenyl Synthases: Conformational Flexibility and Implications for Computer-aided Drug Discovery

    Chemical Biology & Drug Design

    Volume 85, Issue 6, June 2015, Pages: 756–769, Meekyum Olivia Kim, Xinxin Feng, Ferran Feixas, Wei Zhu, Steffen Lindert, Shannon Bogue, William Sinko, César de Oliveira, Guodong Rao, Eric Oldfield and James Andrew McCammon

    Version of Record online : 25 NOV 2014, DOI: 10.1111/cbdd.12463

  10. Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

    Molecular Informatics

    Volume 31, Issue 3-4, April 2012, Pages: 301–312, N. Kireeva, I. I. Baskin, H. A. Gaspar, D. Horvath, G. Marcou and A. Varnek

    Version of Record online : 4 APR 2012, DOI: 10.1002/minf.201100163

  11. Phosphatidylethanol (PEth) as a Biomarker of Alcohol Consumption in HIV-Positive Patients in Sub-Saharan Africa

    Alcoholism: Clinical and Experimental Research

    Volume 36, Issue 5, May 2012, Pages: 854–862, Judith A. Hahn, Loren M. Dobkin, Bernard Mayanja, Nneka I. Emenyonu, Isaac M. Kigozi, Stephen Shiboski, David R. Bangsberg, Heike Gnann, Wolfgang Weinmann and Friedrich M. Wurst

    Version of Record online : 7 DEC 2011, DOI: 10.1111/j.1530-0277.2011.01669.x

  12. Focused library design in GPCR projects on the example of 5-HT2c agonists: Comparison of structure-based virtual screening with ligand-based search methods

    Proteins: Structure, Function, and Bioinformatics

    Volume 61, Issue 4, 1 December 2005, Pages: 938–952, Caterina Bissantz, Claire Schalon, Wolfgang Guba and Martin Stahl

    Version of Record online : 13 OCT 2005, DOI: 10.1002/prot.20651

  13. You have free access to this content
    Differential interactions of antiretroviral agents with LXR, ER and GR nuclear receptors: potential contributing factors to adverse events

    British Journal of Pharmacology

    Volume 171, Issue 2, January 2014, Pages: 480–497, J Svärd, F Blanco, D Nevin, D Fayne, F Mulcahy, M Hennessy and J P Spiers

    Version of Record online : 23 DEC 2013, DOI: 10.1111/bph.12480

  14. Predicting skin penetration of actives from complex cosmetic formulations: an evaluation of inter formulation and inter active effects during formulation optimization for transdermal delivery

    International Journal of Cosmetic Science

    Volume 34, Issue 6, December 2012, Pages: 525–535, J. W. Wiechers, A. C. Watkinson, S. E. Cross and M. S. Roberts

    Version of Record online : 11 OCT 2012, DOI: 10.1111/ics.12001

  15. Comparative Analysis of QSAR-based vs. Chemical Similarity Based Predictors of GPCRs Binding Affinity

    Molecular Informatics

    Volume 35, Issue 1, January 2016, Pages: 36–41, Man Luo, Xiang S. Wang and Alexander Tropsha

    Version of Record online : 23 OCT 2015, DOI: 10.1002/minf.201500038

  16. In Silico Investigation of the Neurotensin Receptor 1 Binding Site: Overlapping Binding Modes for Small Molecule Antagonists and the Endogenous Peptide Agonist

    Molecular Informatics

    Volume 35, Issue 1, January 2016, Pages: 19–24, Michael Lückmann, Birgitte Holst, Thue W. Schwartz and Thomas M. Frimurer

    Version of Record online : 16 SEP 2015, DOI: 10.1002/minf.201500080

  17. Increasing the Throughput of Shape-Based Virtual Screening with GPU Processing and Single Conformation Databases

    Molecular Informatics

    Volume 29, Issue 4, April 12, 2010, Pages: 293–296, Tuomo Kalliokoski, Toni P. Ronkko and Antti Poso

    Version of Record online : 23 APR 2010, DOI: 10.1002/minf.201000010

  18. From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space

    Molecular Informatics

    Volume 31, Issue 1, January 2012, Pages: 21–26, Alexander Klenner, Volker Hähnke, Tim Geppert, Petra Schneider, Heiko Zettl, Sarah Haller, Tiago Rodrigues, Felix Reisen, Benjamin Hoy, Anja Maria Schaible, Oliver Werz, Silja Wessler and Gisbert Schneider

    Version of Record online : 30 NOV 2011, DOI: 10.1002/minf.201100147

  19. Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models

    Proteins: Structure, Function, and Bioinformatics

    Volume 60, Issue 4, 1 September 2005, Pages: 629–643, Simona Cotesta, Fabrizio Giordanetto, Jean-Yves Trosset, Patrizia Crivori, Romano T. Kroemer, Pieter F.W. Stouten and Anna Vulpetti

    Version of Record online : 18 JUL 2005, DOI: 10.1002/prot.20473

  20. You have full text access to this OnlineOpen article
    Evaluating the Predictivity of Virtual Screening for Abl Kinase Inhibitors to Hinder Drug Resistance

    Chemical Biology & Drug Design

    Volume 82, Issue 5, November 2013, Pages: 506–519, Osman A. B. S. M. Gani, Dilip Narayanan and Richard A. Engh

    Version of Record online : 30 SEP 2013, DOI: 10.1111/cbdd.12170