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Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2018, Volume 58, Issue 7, p. 1313
Information science methodologies are key to bridging the gap between data creation, capture, and storage on one hand and the derivation and utilization of... 
Solar cells | Organic chemistry | Materials information | Media richness | Photovoltaic cells | Research methodology | Cosmetics | Nanomaterials | Knowledge | Bioinformatics
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2018, Volume 58, Issue 12, pp. 2377 - 2379
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2014, Volume 54, Issue 6, p. 1567
  Representative subsets selected from within larger data sets are useful in many chemoinformatics applications including the design of information-rich... 
Optimization algorithms | Parasitic protozoa | Information | Chemical compounds
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2018, Volume 58, Issue 12, pp. 2428 - 2439
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2014, Volume 54, Issue 1, p. 96
  DNA is an important target for the treatment of multiple pathologies, most notably cancer. In particular, DNA intercalators have often been used as... 
Drugs | Chemistry | Research & development--R&D | Deoxyribonucleic acid--DNA
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2018, Volume 58, Issue 7, pp. 1313 - 1314
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 09/2018, Volume 32, Issue 9, pp. 877 - 888
Ligand affinity prediction from docking simulations is usually performed by means of highly empirical and diverse protocols. These protocols often involve the... 
Docking | Scoring | Force field calculations | Gold | Computer simulation | Calibration | Hydrophobicity | Complexity | Proteins | Solvation | Machine learning | Affinity | Ligands | Mathematical models | Binding sites | Cheminformatics | Chemical Sciences
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 12/2015, Volume 55, Issue 12, p. 2507
  Quantitative structure activity relationship (QSAR) or quantitative structure property relationship (QSPR) models are developed to correlate activities for... 
Molecular structure | Protease inhibitors | Mathematical models | Chemical compounds | Genetic algorithms
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2015, Volume 55, Issue 11, p. 2349
  Cystic Fibrosis (CF) is a lethal, genetic disease caused by mutations to the CFTR chloride channel. The most common CF causing mutation is the deletion of... 
Genetic disorders | Genes | Cystic fibrosis | Mutation
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 10/2015, Volume 55, Issue 10, p. 2154
  The identification of bound conformations, namely, conformations adopted by ligands when binding their target is critical for target-based and ligand-based... 
Approximations | Ligands | Quantum physics | Biological activity | Crystal structure
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2015, Volume 36, Issue 8, pp. 493 - 506
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 08/2017, Volume 57, Issue 8, p. 1932
Cystic fibrosis (CF) is a lethal, genetic disease found in particular in humans of European origin which is caused by mutations in the cystic fibrosis... 
High resolution | Computer simulation | Molecular dynamics | Cystic fibrosis | Homology | Zebrafish | Trajectories | Electron microscopy | Modulators | Proteins | Resistance | Molecules | Maps | Simulation | Fibrosis | Mutation | Trajectory analysis | Binding sites | Adenosine triphosphatase | Adenosine triphosphate
Journal Article
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2014, Volume 54, Issue 6, pp. 1567 - 1577
Journal Article
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