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Publication search results
found 60 matches
- 2004
- Knut Baumann
, Nikolaus Stiefl:
Validation tools for variable subset regression. J. Comput. Aided Mol. Des. 18(7): 549-562 (2004) - Ersin Bayram, Peter Santago II, Rebecca Harris, Yun-De Xiao, Aaron Clauset, Jeffrey D. Schmitt:
Genetic algorithms and self-organizing maps: a powerful combination for modeling complex QSAR and QSPR problems. J. Comput. Aided Mol. Des. 18(7): 483-493 (2004) - Stefanie Bendels, Hans-Dieter Höltje:
Comparison of a 3D-model of the classical Alpha-scorpion toxin V from Leiurus quinquestriatus quinquestriatus with other scorpion toxins. J. Comput. Aided Mol. Des. 18(2): 119-133 (2004) - Nathan Brown, Ben McKay, Johann Gasteiger:
The de novo design of median molecules within a property range of interest. J. Comput. Aided Mol. Des. 18(12): 761-771 (2004) - Doron Chema, Doron Eren, Avner Yayon, Amiram Goldblum
, Andrea Zaliani
:
Identifying the binding mode of a molecular scaffold. J. Comput. Aided Mol. Des. 18(1): 23-40 (2004) - Robert D. Clark
, Peter C. Fox:
Statistical variation in progressive scrambling. J. Comput. Aided Mol. Des. 18(7): 563-576 (2004) - Simon J. Cottrell
, Valerie J. Gillet
, Robin Taylor, David J. Wilton:
Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques. J. Comput. Aided Mol. Des. 18(11): 665-682 (2004) - Paola Cratteri
, Maria Novella Romanelli
, Gabriele Cruciani
, Claudia Bonaccini, Fabrizio Melani:
GRIND-derived pharmacophore model for a series of α-tropanyl derivative ligands of the sigma-2 receptor*. J. Comput. Aided Mol. Des. 18(5): 361-374 (2004) - Silvia N. Crivelli, Oliver Kreylos, Bernd Hamann, Nelson L. Max, Wes Bethel:
ProteinShop: A tool for interactive protein manipulation and steering. J. Comput. Aided Mol. Des. 18(4): 271-285 (2004) - Patrizia Crivori, Ismael Zamora
, Bill Speed, Christian Orrenius, Italo Poggesi:
Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates. J. Comput. Aided Mol. Des. 18(3): 155-166 (2004) - Alessandro Curioni, Tiziana Mordasini, Wanda Andreoni:
Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields. J. Comput. Aided Mol. Des. 18(12): 773-784 (2004) - Arthur M. Doweyko:
3D-QSAR illusions. J. Comput. Aided Mol. Des. 18(7): 587-596 (2004) - Dilek Duran, Viktorya Aviyente
, Canan Baysal:
Theoretical study of selective methylation in the synthesis of azithromycin. J. Comput. Aided Mol. Des. 18(1): 1-11 (2004) - Dilek Duran, Viktorya Aviyente
, Canan Baysal:
Solvent effect on the synthesis of clarithromycin: A molecular dynamics study. J. Comput. Aided Mol. Des. 18(2): 145-154 (2004) - Giuseppe Ermondi
, Giulia Caron
, Raelene Lawrence, Dario Longo
:
Docking studies on NSAID/COX-2 isozyme complexes using Contact Statistics analysis. J. Comput. Aided Mol. Des. 18(11): 683-696 (2004) - Xavier Fradera, Jasmit Kaur, Jordi Mestres
:
Unsupervised guided docking of covalently bound ligands. J. Comput. Aided Mol. Des. 18(10): 635-650 (2004) - Kathleen M. Gilbert, William J. Skawinski, Milind Misra, Kristina A. Paris, Neelam Naik, Ronald A. Buono, Howard M. Deutsch, Carol A. Venanzi:
Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods. J. Comput. Aided Mol. Des. 18(11): 719-738 (2004) - Andrew C. Good, Sung-Jin Cho, Jonathan S. Mason:
Descriptors you can count on? Normalized and filtered pharmacophore descriptors for virtual screening. J. Comput. Aided Mol. Des. 18(7): 523-527 (2004) - Andrew C. Good, Mark A. Hermsmeier, Sally A. Hindle:
Measuring CAMD technique performance: A virtual screening case study in the design of validation experiments. J. Comput. Aided Mol. Des. 18(7): 529-536 (2004) - D. Joseph Harriman, Ghislain Deslongchamps:
Reverse-docking as a computational tool for the study of asymmetric organocatalysis. J. Comput. Aided Mol. Des. 18(5): 303-308 (2004) - John H. Kalivas, Joel B. Forrester, Heather A. Seipel:
QSAR modeling based on the bias/variance compromise: a harmonious. J. Comput. Aided Mol. Des. 18(7): 537-547 (2004) - Rajeshri G. Karki, Yun Tang, Terrence R. Burke Jr.
, Marc C. Nicklaus
:
Model of full-length HIV-1 integrase complexed with viral DNA as template for anti-HIV drug design. J. Comput. Aided Mol. Des. 18(12): 739-760 (2004) - Viktor Kettmann, Daniela Kostálová, Hans-Dieter Höltje:
Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model. J. Comput. Aided Mol. Des. 18(12): 785-796 (2004) - Marcin Król, Tomasz Borowski
, Irena Roterman, Barbara Piekarska, Barbara Stopa, Joanna Rybarska, Leszek Konieczny:
Force-field parametrization and molecular dynamics simulations of Congo red. J. Comput. Aided Mol. Des. 18(1): 41-53 (2004) - Katrin Kupas, Alfred Ultsch, Gerhard Klebe:
Comparison of substructural epitopes in enzyme active sites using self-organizing maps. J. Comput. Aided Mol. Des. 18(11): 697-708 (2004) - Pierre-Jean L'Heureux, Julie Carreau, Yoshua Bengio, Olivier Delalleau, Shi Yi Yue:
Locally Linear Embedding for dimensionality reduction in QSAR. J. Comput. Aided Mol. Des. 18(7): 475-482 (2004) - Jukka V. Lehtonen
, Dan-Johan Still, Ville-Veikko Rantanen, Jan Ekholm, Dag Björklund, Zuhair Iftikhar, Mikko Huhtala
, Susanna Repo
, Antti Jussila, Jussi Jaakkola, Olli T. Pentikäinen
, Tommi H. Nyrönen
, Tiina Salminen
, Mats Gyllenberg
, Mark S. Johnson:
BODIL: a molecular modeling environment for structure-function analysis and drug design. J. Comput. Aided Mol. Des. 18(6): 401-419 (2004) - Huanxiang Liu
, Ruisheng Zhang
, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines. J. Comput. Aided Mol. Des. 18(6): 389-399 (2004) - David G. Lloyd
, Alfonso T. García-Sosa
, Ian L. Alberts, Nikolay P. Todorov, Ricardo L. Mancera
:
The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models. J. Comput. Aided Mol. Des. 18(2): 89-100 (2004) - Gábor Maksay, Miklós Simonyi, Zsolt Bikádi:
Subunit rotation models activation of serotonin 5-HT3AB receptors by agonists. J. Comput. Aided Mol. Des. 18(10): 651-664 (2004)
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