Editorial Board for section 'Molecular Informatics'
- Molecular Pathology, Diagnostics, and Therapeutics Section
- Molecular Biology Section
- Biochemistry Section
- Molecular Plant Sciences Section
- Molecular Oncology Section
- Molecular Neurobiology Section
- Molecular Immunology Section
- Materials Science Section
- Molecular Genetics and Genomics Section
- Molecular Endocrinology and Metabolism Section
- Molecular Pharmacology Section
- Bioactives and Nutraceuticals Section
- Molecular Microbiology Section
- Molecular Biophysics Section
- Molecular Toxicology Section
- Macromolecules Section
- Physical Chemistry and Chemical Physics Section
- Molecular Informatics Section
- Molecular Nanoscience Section
Please see the section webpage for more information on this section.
Please note that the order in which the Editors appear on this page is alphabetical, and follows the structure of the editorial board presented on the MDPI website under information for editors: editorial board responsibilities.
Members (59)
Department of Drug Sciences, University of Catania, 95125 Catania, Italy
Interests: organic synthesis; computational chemistry; computer aided drug design; molecular modeling; computational studies of reaction mechanisms; molecular docking; QSAR; 1,3-dipolar cycloadditions
* Section: Molecular Informatics
Special Issues, Collections and Topics in MDPI journals
Interests: organic synthesis; computational chemistry; computer aided drug design; molecular modeling; computational studies of reaction mechanisms; molecular docking; QSAR; 1,3-dipolar cycloadditions
* Section: Molecular Informatics
Special Issues, Collections and Topics in MDPI journals
Department of Cheminformatics, NovaMechanics Ltd, 1065 Nicosia, Cyprus
Interests: cheminformatics; nanoinformatics; virtual screening; QSAR; computer aided drug design; computational toxicology; computational nanotoxicology
Special Issues, Collections and Topics in MDPI journals
Interests: cheminformatics; nanoinformatics; virtual screening; QSAR; computer aided drug design; computational toxicology; computational nanotoxicology
Special Issues, Collections and Topics in MDPI journals
IMPMC, CNRS-Sorbonne Université , Paris, France
Interests: structural bioinformatics; protein domain evolution; disorder; sequence analysis; molecular modelling
Special Issues, Collections and Topics in MDPI journals
Interests: structural bioinformatics; protein domain evolution; disorder; sequence analysis; molecular modelling
Special Issues, Collections and Topics in MDPI journals
LAQV-REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools
Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools
Department of Biological Research on the Red Blood Cells, INTS, INSERM UMR_S 1134, Université de Paris, Université de la Réunion, 75739 Paris, France
Interests: structural bioinformatics; bioinformatics; next-generation sequence; drug design; deep learning
Special Issues, Collections and Topics in MDPI journals
Interests: structural bioinformatics; bioinformatics; next-generation sequence; drug design; deep learning
Special Issues, Collections and Topics in MDPI journals
Laboratory of Molecular Modeling and Drug Design, Lindsley F. Kimball Research Institute, New York Blood Center, New York, NY 10065, USA
Interests: QSAR; 3D-QSAR; structure-based drug design; virtual screening; drug discovery
Special Issues, Collections and Topics in MDPI journals
Interests: QSAR; 3D-QSAR; structure-based drug design; virtual screening; drug discovery
Special Issues, Collections and Topics in MDPI journals
Department of Signal Processing, Tampere University of Technology, Tampere, Finland
Interests: computational biology; network science; data science; applied statistics; computational social sciences
Special Issues, Collections and Topics in MDPI journals
Interests: computational biology; network science; data science; applied statistics; computational social sciences
Special Issues, Collections and Topics in MDPI journals
Head of Bioanalytical Chemistry - Química Bioanalítica, QFA - ESTCE, Universitat Jaume I, 12071 - Campus Riu Sec, Castelló, Spain
Interests: high performance liquid chromatography (HPLC); capillary electrophoresis (CE); mass spectrometry (MS); antitumorals; antiretrovirals; antibiotics; biological samples (serum, urine, etc); food chemistry; clinical chemistry
Interests: high performance liquid chromatography (HPLC); capillary electrophoresis (CE); mass spectrometry (MS); antitumorals; antiretrovirals; antibiotics; biological samples (serum, urine, etc); food chemistry; clinical chemistry
Finnish Hub for Development and Validation of Integrated Approaches (FHAIVE) – Faculty of Medicine and Health Technology, Tampere University, 33100 Tampere, Finland.
Interests: network medicine; predictive pharmacology; human diseases; drug repositioning; systems biology; multi-omics data analysis; biomarker discovery; disease subtype discovery
Special Issues, Collections and Topics in MDPI journals
Interests: network medicine; predictive pharmacology; human diseases; drug repositioning; systems biology; multi-omics data analysis; biomarker discovery; disease subtype discovery
Special Issues, Collections and Topics in MDPI journals
Head of the Randall Centre for Cell and Molecular Biophysics, King's College London, London, UK
Interests: structural bioinformatics; protein dynamics; protein interaction networks; molecular simulations
Interests: structural bioinformatics; protein dynamics; protein interaction networks; molecular simulations
Department of Life and Environmental Science (DISVA), Marche Polythecnic University, Ancona, Italy
Interests: computer aided drug design; molecular dynamics simulation of membrane receptors and lipid bilayers; rational drug design; bacterial efflux pumps' inhibitors; computational design of novel nanovectors for drug delivery
Special Issues, Collections and Topics in MDPI journals
Interests: computer aided drug design; molecular dynamics simulation of membrane receptors and lipid bilayers; rational drug design; bacterial efflux pumps' inhibitors; computational design of novel nanovectors for drug delivery
Special Issues, Collections and Topics in MDPI journals
Laboratoire de Chemoinformatique, UMR 7140, Université de Strasbourg/CNRS, 1 rue B. Pascal, 67000 Strasbourg, France
Interests: chemoinformatics - methodology & applications; computer-aided drug design; flexible docking; nature-inspired computing
Special Issues, Collections and Topics in MDPI journals
Interests: chemoinformatics - methodology & applications; computer-aided drug design; flexible docking; nature-inspired computing
Special Issues, Collections and Topics in MDPI journals
Institut de Sciences Analytiques, Universite Claude Bernard Lyon 1, Villeurbanne, France
Interests: biomolecular NMR; molecular dynamics; molecular interactions; enzyme inhibition; protein structure; diffusion NMR; natural products; QM-MM calculation
Special Issues, Collections and Topics in MDPI journals
Interests: biomolecular NMR; molecular dynamics; molecular interactions; enzyme inhibition; protein structure; diffusion NMR; natural products; QM-MM calculation
Special Issues, Collections and Topics in MDPI journals
Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China
Interests: oligonucleotide-based luminescent probes; chemosensor; molecular modeling; docking; computer-aided drug discovery; structure-based drug design; computational structural biology and protein-protein interaction
Interests: oligonucleotide-based luminescent probes; chemosensor; molecular modeling; docking; computer-aided drug discovery; structure-based drug design; computational structural biology and protein-protein interaction
CNR-IOM-Democritos at International School for Advanced Studies SISSA, Trieste, Italy
Interests: computational biology; medicinal chemistry; multiscale simulations; metallo proteins; RNA biology; splicing
Interests: computational biology; medicinal chemistry; multiscale simulations; metallo proteins; RNA biology; splicing
InSilichem, Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Barcelona, Spain
Interests: computational chemistry; bioinorganics; enzyme design; drug design; GaudiMM; protein-ligand dockings; QM/MM; QM; molecular dynamics; metals in biology; multi-level computational strategies
Interests: computational chemistry; bioinorganics; enzyme design; drug design; GaudiMM; protein-ligand dockings; QM/MM; QM; molecular dynamics; metals in biology; multi-level computational strategies
Department of Chemistry, Bar-Ilan University, Ramat-Gan 5290002, Israel
Interests: chemoinformatics; quantitative structure activity relationship (QSAR); molecular modeling; computer aided molecular design; computational chemistry; materials informatics
Special Issues, Collections and Topics in MDPI journals
Interests: chemoinformatics; quantitative structure activity relationship (QSAR); molecular modeling; computer aided molecular design; computational chemistry; materials informatics
Special Issues, Collections and Topics in MDPI journals
Helmholtz Zentrum Muenchen - German Research Center for Environmental Health and BIGCHEM GmbH, Neuherberg, Germany
Interests: chemoinformatics; on-line chemical modeling environment; OCHEM; quantitative structure-activity/property relationship; QSAR/QSPR; computational chemistry; machine learning; chemical and environmental toxicology databases; e-learning; web tools
Interests: chemoinformatics; on-line chemical modeling environment; OCHEM; quantitative structure-activity/property relationship; QSAR/QSPR; computational chemistry; machine learning; chemical and environmental toxicology databases; e-learning; web tools
Department of Pharmaceutical Sciences, Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milano, Italy
Interests: computational chemistry; drug design; cheminformatics; molecular docking; ADME predictions; lipophilicity
Special Issues, Collections and Topics in MDPI journals
Interests: computational chemistry; drug design; cheminformatics; molecular docking; ADME predictions; lipophilicity
Special Issues, Collections and Topics in MDPI journals
1. Dipartimento di Scienze della Salute, Università “Magna Græcia” di Catanzaro, 88100 Catanzaro, Italy
2. Net4Science Academic Spin-off, Università “Magna Græcia” di Catanzaro, 88100 Catanzaro, Italy
3. Associazione CRISEA: Centro di Ricerca e Servizi per l’innovazione Rurale, Condoleo di Belcastro (CZ), 88055 Belcastro, CZ, Italy
Interests: medicinal chemistry; computational chemistry; multi-target rational drug design; CADD; structural bioinformatics; chemical databases; drug discovery
Special Issues, Collections and Topics in MDPI journals
2. Net4Science Academic Spin-off, Università “Magna Græcia” di Catanzaro, 88100 Catanzaro, Italy
3. Associazione CRISEA: Centro di Ricerca e Servizi per l’innovazione Rurale, Condoleo di Belcastro (CZ), 88055 Belcastro, CZ, Italy
Interests: medicinal chemistry; computational chemistry; multi-target rational drug design; CADD; structural bioinformatics; chemical databases; drug discovery
Special Issues, Collections and Topics in MDPI journals
Retired Senior Research Scientist and Adjunct Professor, Department of Chemistry and Biochemistry, University of Minnesota Duluth, Duluth, MN 55811, USA
Interests: development of novel topological indices as molecular descriptors; computer-assisted prediction of chemical genotoxicity; structure-activity relationship (SAR) in drug design and environmental chemistry; chemical graph theory and topology; predictive toxicology; mathematical chemistry
Interests: development of novel topological indices as molecular descriptors; computer-assisted prediction of chemical genotoxicity; structure-activity relationship (SAR) in drug design and environmental chemistry; chemical graph theory and topology; predictive toxicology; mathematical chemistry
Laboratory of Biochemistry, Wageningen University & Research, Stippeneng 4, 6708 WE Wageningen, The Netherlands
Interests: fluorescence microspectroscopy; plant protein interactions; auxin signaling; liquid-liquid phase separation
Interests: fluorescence microspectroscopy; plant protein interactions; auxin signaling; liquid-liquid phase separation
LIDYL, CEA, CNRS, Université Paris-Saclay, 91191 Gif-sur-Yvette, France
Interests: excited state computations (non-adiabatic dynamic, size-extensive CC and MRCI linear scaling methods, Time-dependent density functional theory); non-covalent Interactions analysis; intermolecular force field; non-local methods for exploring potential energy surfaces; medium-sized and large molecular systems - bio-relevant systems
Interests: excited state computations (non-adiabatic dynamic, size-extensive CC and MRCI linear scaling methods, Time-dependent density functional theory); non-covalent Interactions analysis; intermolecular force field; non-local methods for exploring potential energy surfaces; medium-sized and large molecular systems - bio-relevant systems
Molecular Biotechnology and Health Sciences Department, University of Torino, Quarello 15, 10135 Torino, Italy
Interests: bRo5; intramolecular hydrogen bonding; lipophilicity; molecular chameleons; physico-chemical descriptors; QSPR
Interests: bRo5; intramolecular hydrogen bonding; lipophilicity; molecular chameleons; physico-chemical descriptors; QSPR
Biocomputing Group, Department of Pharmacy and Biotechnology, University of Bologna, 40126 Bologna, Italy
Interests: computational biology; bioinformatics; functional annotation; machine learning
Interests: computational biology; bioinformatics; functional annotation; machine learning
Department of Biohealth Informatics, School of Informatics and Computing, Indiana University Purdue University Indianapolis (IUPUI), 535 West Michigan Street, Indianapolis, IN 46202, USA
Interests: transcriptomics; post-transcriptional regulation; RNA-binding proteins; epitranscriptomics; gene regulatory networks; systems biology; single molecule sequencing; RNA structure and interactions
Special Issues, Collections and Topics in MDPI journals
Interests: transcriptomics; post-transcriptional regulation; RNA-binding proteins; epitranscriptomics; gene regulatory networks; systems biology; single molecule sequencing; RNA structure and interactions
Special Issues, Collections and Topics in MDPI journals
1. Institute for Maternal and Child Health—IRCCS “Burlo Garofolo”, 34137 Trieste, Italy
2. Department of Biological and Environmental Sciences, College of Arts and Sciences, Qatar University, Doha, Qatar
Interests: immunology; clinical pathology; molecular genetics; molecular biology; OMICs; bioinformatics
Special Issues, Collections and Topics in MDPI journals
2. Department of Biological and Environmental Sciences, College of Arts and Sciences, Qatar University, Doha, Qatar
Interests: immunology; clinical pathology; molecular genetics; molecular biology; OMICs; bioinformatics
Special Issues, Collections and Topics in MDPI journals
Biomolecular Systems Modeling Laboratory, Shemyakin-Ovchinnikov Institute of Bioorganic ChemistryRussian Academy of Sciences, 117997 Moscow, Russia
Interests: biophysics; membranes; membrane proteins; NMR; molecular modeling; computer simulations
Special Issues, Collections and Topics in MDPI journals
Interests: biophysics; membranes; membrane proteins; NMR; molecular modeling; computer simulations
Special Issues, Collections and Topics in MDPI journals
Department of Mathematics, Computer Science and Physics, University of Udine, 206 - 33100 Udine, Itay
Interests: molecular dynamics simulations; free energy; entropy; implicit solvent models; protein thermodynamics; computational structural biology; biomolecular electrostatics; poisson-Boltzmann equation; generalized born models; docking; functional genomics analysis
Interests: molecular dynamics simulations; free energy; entropy; implicit solvent models; protein thermodynamics; computational structural biology; biomolecular electrostatics; poisson-Boltzmann equation; generalized born models; docking; functional genomics analysis
Department of Chemistry and Biology "A. Zambelli", University of Salerno, Via Giovanni Paolo II, I-84084 Fisciano (SALERNO), Italy
Interests: supramolecular chemistry; molecular recognition; supramolecular catalysis; self-assembly; macrocyclic chemistry; calixarenes; resorcinarenes
Interests: supramolecular chemistry; molecular recognition; supramolecular catalysis; self-assembly; macrocyclic chemistry; calixarenes; resorcinarenes
