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Publication search results
found 77 matches
- 2013
- Sawsan Abuhamdah, Maha Habash, Mutasem O. Taha:
Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors. J. Comput. Aided Mol. Des. 27(12): 1075-1092 (2013) - El Hassane Anouar, Salwa Raweh, Imene Bayach, Muhammad Taha, Mohd Syukri Baharudin, Florent Di Meo, Mizaton Hazizul Hasan, Aishah Adam, Nor Hadiani Ismail, Jean-Frédéric F. Weber, Patrick Trouillas:
Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action. J. Comput. Aided Mol. Des. 27(11): 951-964 (2013) - Takeshi Ashida, Takeshi Kikuchi:
Estimation of relative binding free energy based on a free energy variational principle for the FKBP-ligand system. J. Comput. Aided Mol. Des. 27(6): 479-490 (2013) - Igor I. Baskin, Nelly I. Zhokhova:
The continuous molecular fields approach to building 3D-QSAR models. J. Comput. Aided Mol. Des. 27(5): 427-442 (2013) - Michael R. Browning, Bradley T. Calhoun, Sanjay Joshua Swamidass:
Managing missing measurements in small-molecule screens. J. Comput. Aided Mol. Des. 27(5): 469-478 (2013) - Michal Brylinski, Wei Pan Feinstein:
eFindSite: Improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands. J. Comput. Aided Mol. Des. 27(6): 551-567 (2013) - Marta Del Cadia, Francesca De Rienzo, Maria Cristina Menziani:
Approaching the 5-HT3 receptor heterogeneity by computational studies of the transmembrane and intracellular domains. J. Comput. Aided Mol. Des. 27(6): 491-509 (2013) - Biprashekhar Chakraborty, Raisa Mukherjee, Jayati Sengupta:
Structural insights into the mechanism of translational inhibition by the fungicide sordarin. J. Comput. Aided Mol. Des. 27(2): 173-184 (2013) - Tzu-Hao Chang, Li-Ching Wu, Tzong-Yi Lee, Shu-Pin Chen, Hsien-Da Huang, Jorng-Tzong Horng:
EuLoc: a web-server for accurately predict protein subcellular localization in eukaryotes by incorporating various features of sequence segments into the general form of Chou's PseAAC. J. Comput. Aided Mol. Des. 27(1): 91-103 (2013) - Jianzhong Chen, Jinan Wang, Weiliang Zhu, Guohui Li:
A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings. J. Comput. Aided Mol. Des. 27(11): 965-974 (2013) - Richard Cox, Darren V. S. Green, Christopher N. Luscombe, Noj Malcolm, Stephen D. Pickett:
QSAR workbench: automating QSAR modeling to drive compound design. J. Comput. Aided Mol. Des. 27(4): 321-336 (2013) - Joseph J. Crivelli, Gordon Lemmon, Kristian Kaufmann, Jens Meiler:
Simultaneous prediction of binding free energy and specificity for PDZ domain-peptide interactions. J. Comput. Aided Mol. Des. 27(12): 1051-1065 (2013) - Clelia Dallanoce, Giovanni Grazioso, Diego Yuri Pomè, Miriam Sciaccaluga, Carlo Matera, Cecilia Gotti, Sergio Fucile, Marco De Amici:
Investigating the hydrogen-bond acceptor site of the nicotinic pharmacophore model: a computational and experimental study using epibatidine-related molecular probes. J. Comput. Aided Mol. Des. 27(11): 975-987 (2013) - Derek A. Debe, Ravindra B. Mamidipaka, Robert J. Gregg, James T. Metz, Rishi R. Gupta, Steven W. Muchmore:
ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery. J. Comput. Aided Mol. Des. 27(9): 771-782 (2013) - Utsab Debnath, Saroj Verma, Surabhi Jain, Setu B. Katti, Yenamandra S. Prabhakar:
Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics. J. Comput. Aided Mol. Des. 27(7): 637-654 (2013) - José L. Domínguez, M. Carmen Villaverde, Fredy Sussman:
Effect of pH and ligand charge state on BACE-1 fragment docking performance. J. Comput. Aided Mol. Des. 27(5): 403-417 (2013) - Malgorzata N. Drwal, Keli Agama, Yves Pommier, Renate Griffith:
Development of purely structure-based pharmacophores for the topoisomerase I-DNA-ligand binding pocket. J. Comput. Aided Mol. Des. 27(12): 1037-1049 (2013) - Teppei Ebina, Yuki Umezawa, Yutaka Kuroda:
IS-Dom: a dataset of independent structural domains automatically delineated from protein structures. J. Comput. Aided Mol. Des. 27(5): 419-426 (2013) - David Fernández, Joaquín Ortega-Castro, Juan Frau:
Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study. J. Comput. Aided Mol. Des. 27(8): 739-754 (2013) - Vytautas Gapsys, Bert L. de Groot, Rodolfo Briones:
Computational analysis of local membrane properties. J. Comput. Aided Mol. Des. 27(10): 845-858 (2013) - Miriam Gochin, Landon R. Whitby, Aaron H. Phillips, Dale L. Boger:
NMR-assisted computational studies of peptidomimetic inhibitors bound in the hydrophobic pocket of HIV-1 glycoprotein 41. J. Comput. Aided Mol. Des. 27(7): 569-582 (2013) - Michael M. H. Graf, Urban Bren, Dietmar Haltrich, Chris Oostenbrink:
Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase. J. Comput. Aided Mol. Des. 27(4): 295-304 (2013) - Disha Gupta-Ostermann, Ye Hu, Jürgen Bajorath:
Systematic mining of analog series with related core structures in multi-target activity space. J. Comput. Aided Mol. Des. 27(8): 665-674 (2013) - Ye Hu, Gerald M. Maggiora, Jürgen Bajorath:
Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account. J. Comput. Aided Mol. Des. 27(2): 115-124 (2013) - Ishrat Jabeen, Penpun Wetwitayaklung, Peter Chiba, Manuel Pastor, Gerhard F. Ecker:
2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3, 4b][1, 4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein. J. Comput. Aided Mol. Des. 27(2): 161-171 (2013) - Jan Jakubik, Alena Randáková, Vladimír Dolezal:
On homology modeling of the M2 muscarinic acetylcholine receptor subtype. J. Comput. Aided Mol. Des. 27(6): 525-538 (2013) - Adam Jarmula, Wojciech Rode:
Computational study of the effects of protein tyrosine nitrations on the catalytic activity of human thymidylate synthase. J. Comput. Aided Mol. Des. 27(1): 45-66 (2013) - Ma José Jerez, Miguel Jerez, Coral González-García, Sara Ballester, Ana Castro:
Combined use of pharmacophoric models together with drug metabolism and genotoxicity "in silico" studies in the hit finding process. J. Comput. Aided Mol. Des. 27(1): 79-90 (2013) - Jose C. Jimenez-Lopez, Simeon O. Kotchoni, Maria C. Hernandez-Soriano, Emma W. Gachomo, Juan D. Alché:
Structural functionality, catalytic mechanism modeling and molecular allergenicity of phenylcoumaran benzylic ether reductase, an olive pollen (Ole e 12) allergen. J. Comput. Aided Mol. Des. 27(10): 873-895 (2013) - Mahmoud Kandeel, Yukio Kitade:
In silico molecular docking analysis of the human Argonaute 2 PAZ domain reveals insights into RNA interference. J. Comput. Aided Mol. Des. 27(7): 605-614 (2013)
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