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Journal Articles
- 2019
[j20]Carlile Lavor
, Leo Liberti, Bruce Randall Donald, Bradley Worley, Benjamin Bardiaux, Thérèse E. Malliavin, Michael Nilges:
Minimal NMR distance information for rigidity of protein graphs. Discret. Appl. Math. 256: 91-104 (2019)- [j19]Thérèse E. Malliavin, Antonio Mucherino, Carlile Lavor, Leo Liberti:
Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach. J. Chem. Inf. Model. 59(10): 4486-4503 (2019) - 2018
- [j18]Letizia Chiodo, Thérèse E. Malliavin, Sergio Giuffrida, Luca Maragliano, Grazia Cottone:
Closed-Locked and Apo-Resting State Structures of the Human α7 Nicotinic Receptor: A Computational Study. J. Chem. Inf. Model. 58(11): 2278-2293 (2018) - [j17]Bradley Worley, Florent Delhommel, Florence Cordier, Thérèse E. Malliavin, Benjamin Bardiaux, Nicolas Wolff, Michael Nilges, Carlile Lavor, Leo Liberti:
Tuning interval Branch-and-Prune for protein structure determination. J. Glob. Optim. 72(1): 109-127 (2018) - 2016
- [j16]Isidro Cortes-Ciriano, Gerard J. P. van Westen, Guillaume Bouvier, Michael Nilges, John P. Overington, Andreas Bender, Thérèse E. Malliavin:
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel. Bioinform. 32(1): 85-95 (2016) - [j15]Nathalie Duclert-Savatier, Guillaume Bouvier, Michael Nilges, Thérèse E. Malliavin:
Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa: d-Lac Ligase VanA. J. Chem. Inf. Model. 56(9): 1762-1775 (2016) - 2015
- [j14]Andrea Cassioli, Benjamin Bardiaux, Guillaume Bouvier, Antonio Mucherino, Rafael Alves, Leo Liberti, Michael Nilges, Carlile Lavor, Thérèse E. Malliavin:
An algorithm to enumerate all possible protein conformations verifying a set of distance constraints. BMC Bioinform. 16: 23:1-23:15 (2015) - [j13]Emna Harigua-Souiai, Isidro Cortes-Ciriano, Nathan Desdouits, Thérèse E. Malliavin, Ikram Guizani, Michael Nilges, Arnaud Blondel, Guillaume Bouvier:
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis. BMC Bioinform. 16: 93:1-93:15 (2015) - [j12]Isidro Cortes-Ciriano, Gerard J. P. van Westen, Daniel S. Murrell, Eelke B. Lenselink, Andreas Bender, Therese E. Malliavin:
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling. BMC Bioinform. 16(S-3): A4 (2015) - [j11]Isidro Cortes-Ciriano, Daniel S. Murrell, Gerard J. P. van Westen, Andreas Bender, Thérèse E. Malliavin:
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. J. Cheminformatics 7: 1 (2015) - [j10]Shardul Paricharak, Isidro Cortes-Ciriano, Adriaan P. IJzerman, Therese E. Malliavin, Andreas Bender:
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules. J. Cheminformatics 7: 15 (2015) - [j9]Daniel S. Murrell, Isidro Cortes-Ciriano, Gerard J. P. van Westen, Ian Stott, Andreas Bender, Thérèse E. Malliavin, Robert C. Glen:
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. J. Cheminformatics 7: 45:1-45:10 (2015) - [j8]Isidro Cortes-Ciriano, Andreas Bender, Thérèse E. Malliavin:
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets. J. Chem. Inf. Model. 55(7): 1413-1425 (2015) - 2014
- [j7]Isidro Cortes-Ciriano, Gerard J. P. van Westen, Eelke B. Lenselink, Daniel S. Murrell, Andreas Bender, Thérèse E. Malliavin:
Proteochemometric modeling in a Bayesian framework. J. Cheminformatics 6(1): 35 (2014) - [j6]Guillaume Bouvier, Nathalie Duclert-Savatier, Nathan Desdouits, Djalal Meziane-Cherif, Arnaud Blondel, Patrice Courvalin, Michael Nilges, Thérèse E. Malliavin:
Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps. J. Chem. Inf. Model. 54(1): 289-301 (2014) - 2011
- [j5]Fabien Mareuil, Christophe Blanchet, Therese E. Malliavin, Michael Nilges:
Grid computing for improving conformational sampling in NMR structure calculation. Bioinform. 27(12): 1713-1714 (2011) - 2008
- [j4]Phineus R. Markwick, Therese E. Malliavin, Michael Nilges:
Structural Biology by NMR: Structure, Dynamics, and Interactions. PLoS Comput. Biol. 4(9) (2008) - 2007
- [j3]Wolfgang Rieping, Michael Habeck, Benjamin Bardiaux, Aymeric Bernard, Therese E. Malliavin, Michael Nilges:
ARIA2: Automated NOE assignment and data integration in NMR structure calculation. Bioinform. 23(3): 381-382 (2007) - 2004
- [j2]Jean-Luc Pons, Therese E. Malliavin, Dominique Tramesel, Marc-André Delsuc:
NMRb: a web-site repository for raw NMR datasets. Bioinform. 20(18): 3707-3709 (2004) - 1998
- [j1]Therese E. Malliavin, Jean-Luc Pons, Marc-André Delsuc:
An NMR assignment module implemented in the Gifa NMR processing program. Bioinform. 14(7): 624-631 (1998)
Conference and Workshop Papers
- 2021
- [c5]Simon B. Hengeveld, Therese E. Malliavin, J. H. Lin, Leo Liberti, Antonio Mucherino:
A study on the impact of the distance types involved in protein structure determination by NMR. BIBM 2021: 2502-2510 - [c4]Wagner Rocha, Carlile Lavor, Leo Liberti, Thérèse E. Malliavin:
Pseudo-dihedral Angles in Proteins Providing a New Description of the Ramachandran Map. GSI (2) 2021: 511-519 - [c3]Simon B. Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E. Malliavin:
A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. GSI (2) 2021: 520-530 - [c2]Shu-Yu Huang, Chi-Fon Chang, Jung-Hsin Lin, Thérèse E. Malliavin:
Exploration of Conformations for an Intrinsically Disordered Protein. GSI (2) 2021: 531-540 - 2011
- [c1]Antonio Mucherino, Carlile Lavor, Therese E. Malliavin, Leo Liberti, Michael Nilges, Nelson Maculan:
Influence of Pruning Devices on the Solution of Molecular Distance Geometry Problems. SEA 2011: 206-217
Parts in Books or Collections
- 2013
- [p1]Thérèse E. Malliavin, Antonio Mucherino, Michael Nilges:
Distance Geometry in Structural Biology: New Perspectives. Distance Geometry 2013: 329-350
Coauthor Index
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