Prediction of the partition coefficient between air and body compartments from the chemical structure.
- Published in:
- 2010
- By:
- Publication type:
- Abstract
Works matching IS 17582946 AND DT 2010 AND VI 2 AND IP Suppl 1
Results: 82
1
2
Embedded infrastructure for primary data in chemistry.
- Published in:
- 2010
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- Abstract
3
Comparing manual and automated extraction of chemical entities from documents.
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- 2010
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- Abstract
4
ChEBI: a chemistry ontology and database.
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- 2010
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- Abstract
5
SBE13, a newly identified inhibitor of inactive polo-like kinase 1.
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- 2010
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6
The pipelined metabolite identification based on MS fragmentation.
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- 2010
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7
Rescoring of docking poses using force field-based methods.
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- 2010
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- Abstract
8
Get the best from substructure mining.
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- 2010
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- Abstract
9
PoseView - molecular interaction patterns at a glance.
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- 2010
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- Abstract
10
OCHEM - on-line CHEmical database & modeling environment.
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- 2010
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- Abstract
11
Ionotropic GABA receptors: modelling and design of selective ligands.
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- 2010
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- Abstract
12
Evolutionary design of selective adenosine receptor ligands.
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- 2010
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13
Adaptive matrix metrics for molecular descriptor assessment in QSPR classification.
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- 2010
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14
Fingerprint-based detection of acute aquatic toxicity.
- Published in:
- 2010
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15
QSAR of anti-inflammatory drugs.
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- 2010
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16
Semi-empirical derived descriptors for the modelling of properties of N-containing heterocycles.
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- 2010
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17
A combined combinatorial and pKa-based approach to ligand protonation states.
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- 2010
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18
Automatic pharmacophore model generation using weighted substructure assignments.
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- 2010
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19
Applicability domain for classification problems.
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- 2010
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20
Classification of CYP450 1A2 inhibitors using PubChem data.
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- 2010
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21
Mining public-source databases for structure-activity relationships.
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- 2010
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22
Expanding and understanding metabolite space.
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- 2010
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- Abstract
23
Kernel-based estimation of the applicability domain of QSAR models.
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- 2010
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24
A comparative study of in silico prediction of pK<sub>a</sub>.
- Published in:
- 2010
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25
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets.
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- 2010
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26
Prediction of highly-connected 'hub'-proteins in protein interaction networks using QSAR.
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- 2010
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27
Progress on an open source computer-assisted structure elucidation suite (SENECA).
- Published in:
- 2010
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28
Maximum-score diversity selection for early drug discovery.
- Published in:
- 2010
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29
Ligand-side tautomer enumeration and scoring for structure-based drug-design.
- Published in:
- 2010
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30
Multi-parameter scoring functions for ligand- and structure-based de novo design.
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- 2010
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31
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset.
- Published in:
- 2010
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- Abstract
32
jsMolEditor: an open source molecule editor for the next generation web.
- Published in:
- 2010
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33
Computational fragment-based drug design to explore the hydrophobic subpocket of the mitotic kinesin Eg5 allosteric binding site.
- Published in:
- 2010
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- Abstract
34
OrChem: an open source chemistry search engine for Oracle.
- Published in:
- 2010
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35
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.
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- 2010
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36
Picking out polymorphs: H-bond prediction and crystal structure stability.
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- 2010
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37
Ensemble docking revisited.
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- 2010
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38
Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis.
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- 2010
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39
High throughput in-silico screening against flexible protein receptors.
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- 2010
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40
Systematic extraction of structure-activity relationship information from biological screening data.
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- 2010
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41
Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships.
- Published in:
- 2010
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42
DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR.
- Published in:
- 2010
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43
The status of the InChI project and the InChI trust.
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- 2010
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44
Updating existing QSAR models: selection and weighting of new data.
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- 2010
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45
Bioisosteric similarity of drugs in virtual screening.
- Published in:
- 2010
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46
pharmACOphore: multiple flexible ligand alignment based on ant colony optimization.
- Published in:
- 2010
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47
Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models.
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- 2010
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48
A theoretical investigation of microhydration of amino acids.
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- 2010
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49
Molecular fragments chemoinformatics.
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- 2010
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50
CARTESIUS: a group function based toolkit for hybrid molecular modelling.
- Published in:
- 2010
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- Abstract