HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein–Protein Interaction Inhibitors (English)
- New search for: Kastritis, Panagiotis L.
- New search for: Kastritis, Panagiotis L.
- New search for: Rodrigues, João P. G. L. M.
- New search for: Bonvin, Alexandre M. J. J.
In:
Journal of chemical information and modeling
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54
, 3
; 826-836
;
2014
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ISSN:
- Article (Journal) / Print
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Title:HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein–Protein Interaction Inhibitors
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Contributors:
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Published in:Journal of chemical information and modeling ; 54, 3 ; 826-836
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Publisher:
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Place of publication:Washington, DC
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Publication date:2014
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: che 19.6
- New search for: 06.74 / 35.06 / 06.74 / 35.06
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Table of contents – Volume 54, Issue 3
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.
- 693
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Fragment-Based Lead Discovery and DesignJoseph-McCarthy, Diane / Campbell, Arthur J. / Kern, Gunther / Moustakas, Demetri et al. | 2014
- 705
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QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChemZakharov, Alexey V. / Peach, Megan L. / Sitzmann, Markus / Nicklaus, Marc C. et al. | 2014
- 713
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A New Approach to Radial Basis Function Approximation and Its Application to QSARZakharov, Alexey V. / Peach, Megan L. / Sitzmann, Markus / Nicklaus, Marc C. et al. | 2014
- 720
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GES Polypharmacology Fingerprints: A Novel Approach for Drug RepositioningPérez-Nueno, Violeta I. / Karaboga, Arnaud S. / Souchet, Michel / Ritchie, David W. et al. | 2014
- 735
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Making Sense of Large-Scale Kinase Inhibitor Bioactivity Data Sets: A Comparative and Integrative AnalysisTang, Jing / Szwajda, Agnieszka / Shakyawar, Sushil / Xu, Tao / Hintsanen, Petteri / Wennerberg, Krister / Aittokallio, Tero et al. | 2014
- 744
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ANN Multiscale Model of Anti-HIV Drugs Activity vs AIDS Prevalence in the US at County Level Based on Information Indices of Molecular Graphs and Social NetworksGonzález-Díaz, Humberto / Herrera-Ibatá, Diana María / Duardo-Sánchez, Aliuska / Munteanu, Cristian R. / Orbegozo-Medina, Ricardo Alfredo / Pazos, Alejandro et al. | 2014
- 756
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The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation StatesUrbaczek, Sascha / Kolodzik, Adrian / Rarey, Matthias et al. | 2014
- 767
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Automated Design of Realistic Organometallic Molecules from FragmentsFoscato, Marco / Occhipinti, Giovanni / Venkatraman, Vishwesh / Alsberg, Bjørn K. / Jensen, Vidar R. et al. | 2014
- 781
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Pharmacophore-Based Screening and Identification of Novel Human Ligase I Inhibitors with Potential Anticancer ActivityKrishna, Shagun / Singh, Deependra Kumar / Meena, Sanjeev / Datta, Dipak / Siddiqi, Mohammad Imran / Banerjee, Dibyendu et al. | 2014
- 793
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Merging Applicability Domains for in Silico Assessment of Chemical MutagenicityLiu, Ruifeng / Wallqvist, Anders et al. | 2014
- 801
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Neighborhood-Based Prediction of Novel Active Compounds from SAR MatricesGupta-Ostermann, Disha / Shanmugasundaram, Veerabahu / Bajorath, Jürgen et al. | 2014
- 810
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Universal J‑Coupling PredictionLehtivarjo, Juuso / Niemitz, Matthias / Korhonen, Samuli-Petrus et al. | 2014
- 818
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Potency Prediction of beta -Secretase (BACE-1) Inhibitors Using Density Functional MethodsRoos, K. / Viklund, J. / Meuller, J. / Kaspersson, K. / Svensson, M. et al. | 2014
- 818
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Potency Prediction of β‑Secretase (BACE-1) Inhibitors Using Density Functional MethodsRoos, Katarina / Viklund, Jenny / Meuller, Johan / Kaspersson, Karin / Svensson, Mats et al. | 2014
- 826
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HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein–Protein Interaction InhibitorsKastritis, Panagiotis L. / Rodrigues, João P. G. L. M. / Bonvin, Alexandre M. J. J. et al. | 2014
- 826
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HADDOCK~2~p~2~1: A Biophysical Model for Predicting the Binding Affinity of Protein-Protein Interaction InhibitorsKastritis, P.L. / Rodrigues, J.P.G.L.M. / Bonvin, A.M.J.J. et al. | 2014
- 837
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Choosing Feature Selection and Learning Algorithms in QSAREklund, Martin / Norinder, Ulf / Boyer, Scott / Carlsson, Lars et al. | 2014
- 844
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Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike MoleculesMcDonagh, James L. / Nath, Neetika / De Ferrari, Luna / van Mourik, Tanja / Mitchell, John B. O. et al. | 2014
- 857
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Elucidating Substrate Promiscuity in the Human Cytochrome 3A4Hayes, Christina / Ansbro, Daniel / Kontoyianni, Maria et al. | 2014
- 870
-
Identification of 1,2,5-Oxadiazoles as a New Class of SENP2 Inhibitors Using Structure Based Virtual ScreeningKumar, Ashutosh / Ito, Akihiro / Takemoto, Misao / Yoshida, Minoru / Zhang, Kam Y. J. et al. | 2014
- 881
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Application of Docking and QM/MM-GBSA Rescoring to Screen for Novel Myt1 Kinase InhibitorsWichapong, Kanin / Rohe, Alexander / Platzer, Charlott / Slynko, Inna / Erdmann, Frank / Schmidt, Matthias / Sippl, Wolfgang et al. | 2014
- 894
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Pharmacophore-Based Virtual Screening and Experimental Validation of Novel Inhibitors against Cyanobacterial Fructose-1,6-/Sedoheptulose-1,7-bisphosphataseSun, Yao / Zhang, Rui / Li, Ding / Feng, Lingling / Wu, Di / Feng, Lina / Huang, Peipei / Ren, Yanliang / Feng, JiangTao / Xiao, San et al. | 2014
- 902
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Structure Based Design, Synthesis, Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Novel Cyclophilin D InhibitorsValasani, Koteswara Rao / Vangavaragu, Jhansi Rani / Day, Victor W. / Yan, Shirley ShiDu et al. | 2014
- 913
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BP-Dock: A Flexible Docking Scheme for Exploring Protein–Ligand Interactions Based on Unbound StructuresBolia, Ashini / Gerek, Z. Nevin / Ozkan, S. Banu et al. | 2014
- 926
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How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical StudyJaña, Gonzalo A. / Delgado, Eduardo J. / Medina, Fabiola E. et al. | 2014
- 933
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Identification of Novel Serotonin Transporter Compounds by Virtual ScreeningGabrielsen, Mari / Kurczab, Rafał / Siwek, Agata / Wolak, Małgorzata / Ravna, Aina W. / Kristiansen, Kurt / Kufareva, Irina / Abagyan, Ruben / Nowak, Gabriel / Chilmonczyk, Zdzisław et al. | 2014
- 944
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Does a More Precise Chemical Description of Protein–Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?Ballester, Pedro J. / Schreyer, Adrian / Blundell, Tom L. et al. | 2014
- 956
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Hsp90 Inhibitors, Part 1: Definition of 3‑D QSAutogrid/R Models as a Tool for Virtual ScreeningBallante, Flavio / Caroli, Antonia / Wickersham, Richard B. / Ragno, Rino et al. | 2014
- 970
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Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening ApplicationCaroli, Antonia / Ballante, Flavio / Wickersham, Richard B. / Corelli, Federico / Ragno, Rino et al. | 2014
- 978
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Interference of Boswellic Acids with the Ligand Binding Domain of the Glucocorticoid ReceptorScior, Thomas / Verhoff, Moritz / Gutierrez-Aztatzi, Itzel / Ammon, Hermann P.T. / Laufer, Stefan / Werz, Oliver et al. | 2014
- 987
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Targeting Dynamic Pockets of HIV‑1 Protease by Structure-Based Computational Screening for Allosteric InhibitorsKunze, Jens / Todoroff, Nickolay / Schneider, Petra / Rodrigues, Tiago / Geppert, Tim / Reisen, Felix / Schreuder, Herman / Saas, Joachim / Hessler, Gerhard / Baringhaus, Karl-Heinz et al. | 2014
- 992
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Context-Based Features Enhance Protein Secondary Structure Prediction AccuracyYaseen, Ashraf / Li, Yaohang et al. | 2014
- 1003
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CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained SimulationsQi, Yifei / Cheng, Xi / Han, Wei / Jo, Sunhwan / Schulten, Klaus / Im, Wonpil et al. | 2014
- 1010
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Correction to Modules Identification in Protein Structures: The Topological and Geometrical SolutionsTasdighian, Setareh / Paola, Luisa Di / Ruvo, Micol De / Paci, Paola / Santoni, Daniele / Palumbo, Pasquale / Mei, Giampiero / Venere, Almerinda Di / Giuliani, Alessandro et al. | 2014