An NMR assignment module implemented in the Gifa NMR processing program. - Therese E. Malliavin; Jean-Luc Pons; Marc-André Delsuc (Bioinform., 1998)

NMRb: a web-site repository for raw NMR datasets. - Jean-Luc Pons; Therese E. Malliavin; Dominique Tramesel; Marc-André Delsuc (Bioinform., 2004)

ARIA2: Automated NOE assignment and data integration in NMR structure calculation. - Wolfgang Rieping; Michael Habeck; Benjamin Bardiaux; Aymeric Bernard; Therese E. Malliavin; Michael Nilges (Bioinform., 2007)

Structural Biology by NMR: Structure, Dynamics, and Interactions. - Phineus R. Markwick; Therese E. Malliavin; Michael Nilges (PLoS Comput. Biol., 2008)

Influence of Pruning Devices on the Solution of Molecular Distance Geometry Problems. - Antonio Mucherino; Carlile Lavor; Therese E. Malliavin; Leo Liberti; Michael Nilges; Nelson Maculan (SEA, 2011)

Grid computing for improving conformational sampling in NMR structure calculation. - Fabien Mareuil; Christophe Blanchet; Therese E. Malliavin; Michael Nilges (Bioinform., 2011)

Distance Geometry in Structural Biology: New Perspectives. - Thérèse E. Malliavin; Antonio Mucherino; Michael Nilges (Distance Geometry, 2013)

Proteochemometric modeling in a Bayesian framework. - Isidro Cortes-Ciriano; Gerard J. P. van Westen; Eelke B. Lenselink; Daniel S. Murrell; Andreas Bender 002; Thérèse E. Malliavin (J. Cheminformatics, 2014)

Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps. - Guillaume Bouvier; Nathalie Duclert-Savatier; Nathan Desdouits; Djalal Meziane-Cherif; Arnaud Blondel; Patrice Courvalin; Michael Nilges; Thérèse E. Malliavin (J. Chem. Inf. Model., 2014)

An algorithm to enumerate all possible protein conformations verifying a set of distance constraints. - Andrea Cassioli; Benjamin Bardiaux; Guillaume Bouvier; Antonio Mucherino; Rafael Alves; Leo Liberti; Michael Nilges; Carlile Lavor; Thérèse E. Malliavin (BMC Bioinform., 2015)

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling. - Isidro Cortes-Ciriano; Gerard J. P. van Westen; Daniel S. Murrell; Eelke B. Lenselink; Andreas Bender 002; Therese E. Malliavin (BMC Bioinform., 2015)

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis. - Emna Harigua-Souiai; Isidro Cortes-Ciriano; Nathan Desdouits; Thérèse E. Malliavin; Ikram Guizani; Michael Nilges; Arnaud Blondel; Guillaume Bouvier (BMC Bioinform., 2015)

Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling. - Isidro Cortes-Ciriano; Daniel S. Murrell; Gerard J. P. van Westen; Andreas Bender 002; Thérèse E. Malliavin (J. Cheminformatics, 2015)

Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules. - Daniel S. Murrell; Isidro Cortes-Ciriano; Gerard J. P. van Westen; Ian Stott; Andreas Bender 002; Thérèse E. Malliavin; Robert C. Glen (J. Cheminformatics, 2015)

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules. - Shardul Paricharak; Isidro Cortes-Ciriano; Adriaan P. IJzerman; Therese E. Malliavin; Andreas Bender 002 (J. Cheminformatics, 2015)

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets. - Isidro Cortes-Ciriano; Andreas Bender 002; Thérèse E. Malliavin (J. Chem. Inf. Model., 2015)

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel. - Isidro Cortes-Ciriano; Gerard J. P. van Westen; Guillaume Bouvier; Michael Nilges; John P. Overington; Andreas Bender 002; Thérèse E. Malliavin (Bioinform., 2016)

Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa: d-Lac Ligase VanA. - Nathalie Duclert-Savatier; Guillaume Bouvier; Michael Nilges; Thérèse E. Malliavin (J. Chem. Inf. Model., 2016)

Closed-Locked and Apo-Resting State Structures of the Human α7 Nicotinic Receptor: A Computational Study. - Letizia Chiodo; Thérèse E. Malliavin; Sergio Giuffrida; Luca Maragliano; Grazia Cottone (J. Chem. Inf. Model., 2018)

Tuning interval Branch-and-Prune for protein structure determination. - Bradley Worley; Florent Delhommel; Florence Cordier; Thérèse E. Malliavin; Benjamin Bardiaux; Nicolas Wolff; Michael Nilges; Carlile Lavor; Leo Liberti (J. Glob. Optim., 2018)

Minimal NMR distance information for rigidity of protein graphs. - Carlile Lavor; Leo Liberti; Bruce Randall Donald; Bradley Worley; Benjamin Bardiaux; Thérèse E. Malliavin; Michael Nilges (Discret. Appl. Math., 2019)

Systematic Exploration of Protein Conformational Space Using a Distance Geometry Approach. - Thérèse E. Malliavin; Antonio Mucherino; Carlile Lavor; Leo Liberti (J. Chem. Inf. Model., 2019)

A study on the impact of the distance types involved in protein structure determination by NMR. - Simon B. Hengeveld; Therese E. Malliavin; J. H. Lin; Leo Liberti; Antonio Mucherino (BIBM, 2021)

A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. - Simon B. Hengeveld; Mathieu Merabti; Fabien Pascale; Thérèse E. Malliavin (GSI (2), 2021)

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

Pseudo-dihedral Angles in Proteins Providing a New Description of the Ramachandran Map. - Wagner Rocha; Carlile Lavor; Leo Liberti; Thérèse E. Malliavin (GSI (2), 2021)

Impact of Local Geometry on Methods for Constructing Protein Conformations. - Wagner Rocha; Therese E. Malliavin; Antonio Mucherino; Leo Liberti (FedCSIS, 2024)

Influence of Stereochemistry in a Local Approach for Calculating Protein Conformations. - Wagner Rocha; Leo Liberti; Antonio Mucherino; Thérèse E. Malliavin (J. Chem. Inf. Model., 2024)