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Estimation of the applicability domain of kernel-based machine learning models for virtual screening
Nikolas Fechner, Andreas Jahn, Georg Hinselmann, Andreas Zell
Journal of Cheminformatics 2010, 2:2 (11 March 2010)
[Abstract] [Provisional PDF]
Review
Molecular structure input on the web
Peter Ertl
Journal of Cheminformatics 2010, 2:1 (2 February 2010)
[Abstract] [Full Text] [PDF] [1 comment]
Research article
Interpretable correlation descriptors for quantitative structure-activity relationships
Benson M Spowage, Craig L Bruce, Jonathan D Hirst
Journal of Cheminformatics 2009, 1:22 (24 December 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Research article
Virtual screening of bioassay data
Amanda C Schierz
Journal of Cheminformatics 2009, 1:21 (22 December 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
The PubChem chemical structure sketcher
Wolf D Ihlenfeldt, Evan E Bolton, Stephen H Bryant
Journal of Cheminformatics 2009, 1:20 (17 December 2009)
[Abstract] [Full Text] [PDF]
Research article
Application of 3D Zernike descriptors to shape-based ligand similarity searching
Vishwesh Venkatraman, Padmasini Ramji Chakravarthy, Daisuke Kihara
Journal of Cheminformatics 2009, 1:19 (17 December 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Research article
Software platform virtualization in chemistry research and university teaching
Tobias Kind, Tim Leamy, Julie A Leary, Oliver Fiehn
Journal of Cheminformatics 2009, 1:18 (16 November 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Software
OrChem - An open source chemistry search engine for Oracle®
Mark Rijnbeek, Christoph Steinbeck
Journal of Cheminformatics 2009, 1:17 (22 October 2009)
[Abstract] [Full Text] [PDF]
Software
Shape: automatic conformation prediction of carbohydrates using a genetic algorithm
Jimmy Rosen, Laurence Miguet, Serge Pérez
Journal of Cheminformatics 2009, 1:16 (21 September 2009)
[Abstract] [Full Text] [PDF]
Research article
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
Zsolt Bikadi, Eszter Hazai
Journal of Cheminformatics 2009, 1:15 (11 September 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Research article
Optimal assignment methods for ligand-based virtual screening
Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell
Journal of Cheminformatics 2009, 1:14 (25 August 2009)
[Abstract] [Full Text] [PDF] [PubMed] [Related articles]
Methodology
Fast automated placement of polar hydrogen atoms in protein-ligand complexes
Tobias Lippert, Matthias Rarey
Journal of Cheminformatics 2009, 1:13 (12 August 2009)
[Abstract] [Full Text] [PDF]
Software
Small Molecule Subgraph Detector (SMSD) toolkit
Syed Asad Rahman, Matthew Bashton, Gemma L Holliday, Rainer Schrader, Janet M Thornton
Journal of Cheminformatics 2009, 1:12 (10 August 2009)
[Abstract] [Full Text] [PDF]
Research article
DPRESS: Localizing estimates of predictive uncertainty
Robert D Clark
Journal of Cheminformatics 2009, 1:11 (14 July 2009)
[Abstract] [Full Text] [PDF]
Research article
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
Christopher Southan, Péter Várkonyi, Sorel Muresan
Journal of Cheminformatics 2009, 1:10 (6 July 2009)
[Abstract] [Full Text] [PDF]
Software
The Spectral Game: leveraging Open Data and crowdsourcing for education
Jean-Claude Bradley, Robert J Lancashire, Andrew SID Lang, Antony J Williams
Journal of Cheminformatics 2009, 1:9 (26 June 2009)
[Abstract] [Full Text] [PDF]
Research article
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl, Ansgar Schuffenhauer
Journal of Cheminformatics 2009, 1:8 (10 June 2009)
[Abstract] [Full Text] [PDF]
Research article
Large scale study of multiple-molecule queries
Ramzi J Nasr, S Joshua Swamidass, Pierre F Baldi
Journal of Cheminformatics 2009, 1:7 (4 June 2009)
[Abstract] [Full Text] [PDF] [1 comment]
Research article
Combining docking with pharmacophore filtering for improved virtual screening
Megan L Peach, Marc C Nicklaus
Journal of Cheminformatics 2009, 1:6 (20 May 2009)
[Abstract] [Full Text] [PDF]
Research article
Evaluation of a Bayesian inference network for ligand-based virtual screening
Beining Chen, Christoph Mueller, Peter Willett
Journal of Cheminformatics 2009, 1:5 (29 April 2009)
[Abstract] [Full Text] [PDF]
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