Thérèse E. Malliavin

Publication Activity (10 Years)

Years Active: 2014-2021
Publications (10 Years): 14

Top Topics

Virtual Screening

Intrinsically Disordered

Protein Structure

Machine Learning

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

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)
Shu-Yu Huang, Chi-Fon Chang, Jung-Hsin Lin, Thérèse E. Malliavin
Exploration of Conformations for an Intrinsically Disordered Protein. GSI (2) (2021)
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)
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 (2019)
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) (2019)
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) (2018)
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) (2018)
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) (2016)
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) (2016)
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 (2015)
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 (2015)
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 (2015)
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) (2015)
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 (2015)
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) (2014)
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) (2014)