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ORCIDJournal of Cheminformatics, Volume 1
Volume 1, 2009
- David J. Wild:
Grand challenges for cheminformatics. 1 - Steven M. Bachrach
:
Chemistry publication - making the revolution. 2 - Mikhail E. Elyashberg, Kirill A. Blinov, Sergey G. Molodtsov, Yegor D. Smurnyy, Antony J. Williams, Tatiana S. Churanova:
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream. 3 - William W. L. Wong, Forbes J. Burkowski:
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem. 4 - Beining Chen, Christoph Müller, Peter Willett:
Evaluation of a Bayesian inference network for ligand-based virtual screening. 5 - Megan L. Peach, Marc C. Nicklaus:
Combining docking with pharmacophore filtering for improved virtual screening. 6 - Ramzi Nasr, Sanjay Joshua Swamidass, Pierre Baldi:
Large scale study of multiple-molecule queries. 7 - Peter Ertl, Ansgar Schuffenhauer:
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. 8 - Jean-Claude Bradley, Robert J. Lancashire, Andrew S. I. D. Lang, Antony J. Williams:
The Spectral Game: leveraging Open Data and crowdsourcing for education. 9 - Christopher Southan, Péter L. Várkonyi, Sorel Muresan:
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds. 10 - Robert D. Clark:
DPRESS: Localizing estimates of predictive uncertainty. 11 - Syed Asad Rahman, Matthew Bashton, Gemma L. Holliday, Rainer Schrader, Janet M. Thornton:
Small Molecule Subgraph Detector (SMSD) toolkit. 12 - Tobias Lippert, Matthias Rarey:
Fast automated placement of polar hydrogen atoms in protein-ligand complexes. 13 - Andreas Jahn, Georg Hinselmann, Nikolas Fechner, Andreas Zell:
Optimal assignment methods for ligand-based virtual screening. 14 - Zsolt Bikádi, Eszter Hazai:
Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock. 15 - Jimmy Rosen, Laurence Miguet, Serge Pérez:
Shape: automatic conformation prediction of carbohydrates using a genetic algorithm. 16 - Mark Rijnbeek, Christoph Steinbeck:
OrChem - An open source chemistry search engine for Oracle®. 17 - Tobias Kind, Tim Leamy, Julie A. Leary, Oliver Fiehn:
Software platform virtualization in chemistry research and university teaching. 18 - Vishwesh Venkatraman, Padmasini Chakravarthy, Daisuke Kihara:
Application of 3D Zernike descriptors to shape-based ligand similarity searching. 19 - Wolf-Dietrich Ihlenfeldt, Evan Bolton, Stephen H. Bryant:
The PubChem chemical structure sketcher. 20 - Amanda C. Schierz:
Virtual screening of bioassay data. 21 - Benson M. Spowage, Craig L. Bruce, Jonathan D. Hirst:
Interpretable correlation descriptors for quantitative structure-activity relationships. 22
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