Volume 1, issue 1, December 2009

22 articles in this issue

Interpretable correlation descriptors for quantitative structure-activity relationships

Authors
- Benson M Spowage
- Craig L Bruce
- Jonathan D Hirst
- Content type: Research article
- Open Access
- Published: 24 December 2009
- Article: 22
Virtual screening of bioassay data

Authors
- Amanda C Schierz
- Content type: Research article
- Open Access
- Published: 22 December 2009
- Article: 21
The PubChem chemical structure sketcher

Authors
- Wolf D Ihlenfeldt
- Evan E Bolton
- Stephen H Bryant
- Content type: Software
- Open Access
- Published: 17 December 2009
- Article: 20
Application of 3D Zernike descriptors to shape-based ligand similarity searching

Authors
- Vishwesh Venkatraman
- Padmasini Ramji Chakravarthy
- Daisuke Kihara
- Content type: Research article
- Open Access
- Published: 17 December 2009
- Article: 19
Software platform virtualization in chemistry research and university teaching

Authors (first, second and last of 4)
- Tobias Kind
- Tim Leamy
- Oliver Fiehn
- Content type: Research article
- Open Access
- Published: 16 November 2009
- Article: 18
OrChem - An open source chemistry search engine for Oracle^®

Authors
- Mark Rijnbeek
- Christoph Steinbeck
- Content type: Software
- Open Access
- Published: 22 October 2009
- Article: 17
Shape: automatic conformation prediction of carbohydrates using a genetic algorithm

Authors
- Jimmy Rosen
- Laurence Miguet
- Serge Pérez
- Content type: Software
- Open Access
- Published: 21 September 2009
- Article: 16
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Authors
- Zsolt Bikadi
- Eszter Hazai
- Content type: Research article
- Open Access
- Published: 11 September 2009
- Article: 15
Optimal assignment methods for ligand-based virtual screening

Authors (first, second and last of 4)
- Andreas Jahn
- Georg Hinselmann
- Andreas Zell
- Content type: Research article
- Open Access
- Published: 25 August 2009
- Article: 14
Fast automated placement of polar hydrogen atoms in protein-ligand complexes

Authors
- Tobias Lippert
- Matthias Rarey
- Content type: Methodology
- Open Access
- Published: 12 August 2009
- Article: 13
Small Molecule Subgraph Detector (SMSD) toolkit

Authors (first, second and last of 5)
- Syed Asad Rahman
- Matthew Bashton
- Janet M Thornton
- Content type: Software
- Open Access
- Published: 10 August 2009
- Article: 12
DPRESS: Localizing estimates of predictive uncertainty

Authors
- Robert D Clark
- Content type: Research article
- Open Access
- Published: 14 July 2009
- Article: 11
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds

Authors
- Christopher Southan
- Péter Várkonyi
- Sorel Muresan
- Content type: Research article
- Open Access
- Published: 06 July 2009
- Article: 10
The Spectral Game: leveraging Open Data and crowdsourcing for education

Authors (first, second and last of 4)
- Jean-Claude Bradley
- Robert J Lancashire
- Antony J Williams
- Content type: Software
- Open Access
- Published: 26 June 2009
- Article: 9
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Authors
- Peter Ertl
- Ansgar Schuffenhauer
- Content type: Research article
- Open Access
- Published: 10 June 2009
- Article: 8
Large scale study of multiple-molecule queries

Authors
- Ramzi J Nasr
- S Joshua Swamidass
- Pierre F Baldi
- Content type: Research article
- Open Access
- Published: 04 June 2009
- Article: 7
Combining docking with pharmacophore filtering for improved virtual screening

Authors
- Megan L Peach
- Marc C Nicklaus
- Content type: Research article
- Open Access
- Published: 20 May 2009
- Article: 6
Evaluation of a Bayesian inference network for ligand-based virtual screening

Authors
- Beining Chen
- Christoph Mueller
- Peter Willett
- Content type: Research article
- Open Access
- Published: 29 April 2009
- Article: 5
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

Authors
- William WL Wong
- Forbes J Burkowski
- Content type: Research article
- Open Access
- Published: 28 April 2009
- Article: 4
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

Authors (first, second and last of 6)
- Mikhail Elyashberg
- Kirill Blinov
- Tatiana Churanova
- Content type: Research article
- Open Access
- Published: 17 March 2009
- Article: 3
Chemistry publication – making the revolution

Authors
- Steven M Bachrach
- Content type: Commentary
- Open Access
- Published: 17 March 2009
- Article: 2
Grand challenges for cheminformatics

Authors
- David J Wild
- Content type: Editorial
- Open Access
- Published: 17 March 2009
- Article: 1

Volume 1, issue 1, December 2009

Interpretable correlation descriptors for quantitative structure-activity relationships

Virtual screening of bioassay data

The PubChem chemical structure sketcher

Application of 3D Zernike descriptors to shape-based ligand similarity searching

Software platform virtualization in chemistry research and university teaching

OrChem - An open source chemistry search engine for Oracle^®

Shape: automatic conformation prediction of carbohydrates using a genetic algorithm

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Optimal assignment methods for ligand-based virtual screening

Fast automated placement of polar hydrogen atoms in protein-ligand complexes

Small Molecule Subgraph Detector (SMSD) toolkit

DPRESS: Localizing estimates of predictive uncertainty

Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds

The Spectral Game: leveraging Open Data and crowdsourcing for education

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Large scale study of multiple-molecule queries

Combining docking with pharmacophore filtering for improved virtual screening

Evaluation of a Bayesian inference network for ligand-based virtual screening

A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream

Chemistry publication – making the revolution

Grand challenges for cheminformatics

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