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Publication search results
found 56 matches
- 2007
- Vassilis Atlamazoglou, Trias Thireou, Elias Eliopoulos:
Using a pharmacophore representation concept to elucidate molecular similarity of dopamine antagonists. J. Comput. Aided Mol. Des. 21(5): 239-249 (2007) - Krisztina Boda, Thomas Seidel, Johann Gasteiger:
Structure and reaction based evaluation of synthetic accessibility. J. Comput. Aided Mol. Des. 21(6): 311-325 (2007) - Edward O. Cannon, Ata Amini, Andreas Bender, Michael J. E. Sternberg, Stephen H. Muggleton, Robert C. Glen, John B. O. Mitchell:
Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. J. Comput. Aided Mol. Des. 21(5): 269-280 (2007) - Beining Chen, Robert F. Harrison, George Papadatos, Peter Willett, David J. Wood, Xiao Qing Lewell, Paulette A. Greenidge, Nikolaus Stiefl:
Evaluation of machine-learning methods for ligand-based virtual screening. J. Comput. Aided Mol. Des. 21(1-3): 53-62 (2007) - Richard D. Cramer, Farhad Soltanshahi, Robert J. Jilek, Brian Campbell:
AllChem: generating and searching 1020 synthetically accessible structures. J. Comput. Aided Mol. Des. 21(6): 341-350 (2007) - Richard D. Cramer, Bernd Wendt:
Pushing the boundaries of 3D-QSAR. J. Comput. Aided Mol. Des. 21(1-3): 23-32 (2007) - David J. Diller, Doug W. Hobbs:
Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation. J. Comput. Aided Mol. Des. 21(7): 379-393 (2007) - John H. Van Drie:
Computer-aided drug design: the next 20 years. J. Comput. Aided Mol. Des. 21(10-11): 591-601 (2007) - Erik Evensen, Diane Joseph-McCarthy, Gregory A. Weiss, Stuart L. Schreiber, Martin Karplus:
Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4. J. Comput. Aided Mol. Des. 21(7): 395-418 (2007) - Armida Di Fenza, Giuliano Alagona, Caterina Ghio, Riccardo Leonardi, Alessandro Giolitti, Andrea Madami:
Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach. J. Comput. Aided Mol. Des. 21(4): 207-221 (2007) - Johann Gasteiger:
Modeling chemical reactions for drug design. J. Comput. Aided Mol. Des. 21(1-3): 33-52 (2007) - Johann Gasteiger:
De novo design and synthetic accessibility. J. Comput. Aided Mol. Des. 21(6): 307-309 (2007) - Claire L. Gavaghan, Catrin Hasselgren Arnby, Niklas Blomberg, Gert Strandlund, Scott Boyer:
Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data. J. Comput. Aided Mol. Des. 21(4): 189-206 (2007) - Matthew Paul Gleeson, Andrew M. Davis, Kamaldeep K. Chohan, Stuart Paine, Scott Boyer, Claire L. Gavaghan, Catrin Hasselgren Arnby, Cecilia Kankkonen, Nan Albertson:
Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. J. Comput. Aided Mol. Des. 21(10-11): 559-573 (2007) - Jonathan M. Goodman, Ingrid M. Socorro:
Computational assessment of synthetic procedures. J. Comput. Aided Mol. Des. 21(6): 351-357 (2007) - Said H. Hilal, Saravanaraj N. Ayyampalayam, Tad S. Whiteside, Lionel A. Carreira:
Calculating physical properties of organic compounds for environmental modeling from molecular structure. J. Comput. Aided Mol. Des. 21(12): 693-708 (2007) - Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger:
Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios. J. Comput. Aided Mol. Des. 21(10-11): 617-640 (2007) - Ajay N. Jain:
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. J. Comput. Aided Mol. Des. 21(5): 281-306 (2007) - Chakrapani Kalyanaraman, Matthew P. Jacobson:
An atomistic model of passive membrane permeability: application to a series of FDA approved drugs. J. Comput. Aided Mol. Des. 21(12): 675-679 (2007) - Vsevolod Katritch, Chelsea M. Byrd, Vladimir Tseitin, Dongcheng Dai, Eugene Raush, Maxim Totrov, Ruben Abagyan, Robert Jordan, Dennis E. Hruby:
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches. J. Comput. Aided Mol. Des. 21(10-11): 549-558 (2007) - Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson:
QSPR modeling of UV absorption intensities. J. Comput. Aided Mol. Des. 21(7): 371-377 (2007) - Akash Khandelwal, Stefan Balaz:
Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods. J. Comput. Aided Mol. Des. 21(1-3): 131-137 (2007) - Ki Hwan Kim:
Outliers in SAR and QSAR: Is unusual binding mode a possible source of outliers? J. Comput. Aided Mol. Des. 21(1-3): 63-86 (2007) - Ki Hwan Kim:
Outliers in SAR and QSAR: 2. Is a flexible binding site a possible source of outliers? J. Comput. Aided Mol. Des. 21(8): 421-435 (2007) - Ravindra G. Kulkarni, Palukuri Srivani, Garlapati Achaiah, G. Narahari Sastry:
Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study. J. Comput. Aided Mol. Des. 21(4): 155-166 (2007) - Jens Lättig, Markus Böhl, Petra Fischer, Sandra Tischer, Claudia Tietböhl, Mario Menschikowski, Herwig O. Gutzeit, Peter Metz, M. Teresa Pisabarro:
Mechanism of inhibition of human secretory phospholipase A2 by flavonoids: rationale for lead design. J. Comput. Aided Mol. Des. 21(8): 473-483 (2007) - Pil H. Lee, Lourdes Cucurull-Sanchez, Jing Lu, Yuhua J. Du:
Development of in silico models for human liver microsomal stability. J. Comput. Aided Mol. Des. 21(12): 665-673 (2007) - Patrick Markt, Daniela Schuster, Johannes Kirchmair, Christian Laggner, Thierry Langer:
Pharmacophore modeling and parallel screening for PPAR ligands. J. Comput. Aided Mol. Des. 21(10-11): 575-590 (2007) - Yovani Marrero-Ponce, Mahmud Tareq Hassan Khan, Gerardo M. Casañola-Martín, Arjumand Ather, Mukhlis N. Sultankhodzhaev, Ramón García-Domenech, Francisco Torrens, Richard Rotondo:
Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors. J. Comput. Aided Mol. Des. 21(4): 167-188 (2007) - Daniel R. McMasters:
Guest editorial for special issue on "ADME and Physical Properties". J. Comput. Aided Mol. Des. 21(12): 649-650 (2007)
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