Capturing the crystal: Prediction of enthalpy of sublimation, crystal lattice energy, and melting points of organic compounds (English)
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In:
Journal of Chemical Information and Modeling
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53
, 1
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223-229
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2013
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ISSN:
- Article (Journal) / Print
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Title:Capturing the crystal: Prediction of enthalpy of sublimation, crystal lattice energy, and melting points of organic compounds
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Contributors:
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Published in:Journal of Chemical Information and Modeling ; 53, 1 ; 223-229
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Publisher:
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Publication date:2013
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Size:7 Seiten, 4 Bilder, 3 Tabellen, 52 Quellen
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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Keywords:
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Source:
Table of contents – Volume 53, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Combination of Similarity Rankings Using Data FusionWillett, Peter et al. | 2013
- 11
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LiCABEDS II. Modeling of Ligand Selectivity for G‑Protein-Coupled Cannabinoid ReceptorsMa, Chao / Wang, Lirong / Yang, Peng / Myint, Kyaw Z. / Xie, Xiang-Qun et al. | 2013
- 27
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Kinome-wide Activity Modeling from Diverse Public High-Quality Data SetsSchürer, Stephan C. / Muskal, Steven M. et al. | 2013
- 39
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Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 CompoundsBaell, Jonathan B. et al. | 2013
- 56
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Visualization and Virtual Screening of the Chemical Universe Database GDB-17Ruddigkeit, Lars / Blum, Lorenz C. / Reymond, Jean-Louis et al. | 2013
- 66
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Antioxidant Efficiency of Oxovitisin, a New Class of Red Wine Pyranoanthocyanins, Revealed through Quantum Mechanical InvestigationsAlcaro, Stefano / Chiodo, Sandro Giuseppe / Leopoldini, Monica / Ortuso, Francesco et al. | 2013
- 76
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Reading PDB: Perception of Molecules from 3D Atomic CoordinatesUrbaczek, Sascha / Kolodzik, Adrian / Groth, Inken / Heuser, Stefan / Rarey, Matthias et al. | 2013
- 88
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S4MPLE – Sampler For Multiple Protein–Ligand Entities: Simultaneous Docking of Several EntitiesHoffer, Laurent / Horvath, Dragos et al. | 2013
- 103
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Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile MatchingPeragovics, Ágnes / Simon, Zoltán / Tombor, László / Jelinek, Balázs / Hári, Péter / Czobor, Pál / Málnási-Csizmadia, András et al. | 2013
- 114
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Characterization of Small Molecule Binding. I. Accurate Identification of Strong Inhibitors in Virtual ScreeningDing, Bo / Wang, Jian / Li, Nan / Wang, Wei et al. | 2013
- 123
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Identification of Novel Androgen Receptor Antagonists Using Structure- and Ligand-Based MethodsLi, Huifang / Ren, Xin / Leblanc, Eric / Frewin, Kate / Rennie, Paul S. / Cherkasov, Artem et al. | 2013
- 131
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Subpocket Analysis Method for Fragment-Based Drug DiscoveryKalliokoski, Tuomo / Olsson, Tjelvar S. G. / Vulpetti, Anna et al. | 2013
- 142
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Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated NanotubesShao, Chi-Yu / Chen, Sing-Zuo / Su, Bo-Han / Tseng, Yufeng J. / Esposito, Emilio Xavier / Hopfinger, Anton J. et al. | 2013
- 159
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An Automated Docking Protocol for hERG Channel BlockersDi Martino, Giovanni Paolo / Masetti, Matteo / Ceccarini, Luisa / Cavalli, Andrea / Recanatini, Maurizio et al. | 2013
- 176
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Identification of Novel Amino Acid Derived CCK-2R Antagonists As Potential Antiulcer Agent: Homology Modeling, Design, Synthesis, and PharmacologyGupta, Amit K. / Varshney, Kanika / Singh, Neetu / Mishra, Vaibhav / Saxena, Mridula / Palit, Gautam / Saxena, Anil K. et al. | 2013
- 188
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How to Improve Docking Accuracy of AutoDock4.2: A Case Study Using Different Electrostatic PotentialsHou, Xuben / Du, Jintong / Zhang, Jian / Du, Lupei / Fang, Hao / Li, Minyong et al. | 2013
- 201
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MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further ImprovementGreenidge, Paulette A. / Kramer, Christian / Mozziconacci, Jean-Christophe / Wolf, Romain M. et al. | 2013
- 210
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Exploring the Molecular Mechanism of Cross-Resistance to HIV‑1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network AnalysisXue, Weiwei / Jin, Xiaojie / Ning, Lulu / Wang, Meixia / Liu, Huanxiang / Yao, Xiaojun et al. | 2013
- 223
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Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic CompoundsSalahinejad, Maryam / Le, Tu C. / Winkler, David A. et al. | 2013
- 230
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FINDSITEcomb: A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening ApproachZhou, Hongyi / Skolnick, Jeffrey et al. | 2013
- 241
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Comprehensive Classification and Diversity Assessment of Atomic Contacts in Protein–Small Ligand InteractionsKasahara, Kota / Shirota, Matsuyuki / Kinoshita, Kengo et al. | 2013
- 249
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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent DesignDiky, Vladimir / Chirico, Robert D. / Muzny, Chris D. / Kazakov, Andrei F. / Kroenlein, Kenneth / Magee, Joseph W. / Abdulagatov, Ilmutdin / Kang, Jeong Won / Gani, Rafiqul / Frenkel, Michael et al. | 2013
- 267
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CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its ApplicationJo, Sunhwan / Jiang, Wei / Lee, Hui Sun / Roux, Benoı̂t / Im, Wonpil et al. | 2013