The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects

Alessandro Pedretti, Angelica Mazzolari, Silvia Gervasoni, +2

Bioinformatics

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

Christina de Bruyn Kops, Martin Šícho, Angelica Mazzolari, +1

Chemical Research in Toxicology

EngineeringMetabolomic ProfilingSecondary MetaboliteMetabolic ModelBioenergetics +21

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes

Martin Šícho, Conrad Stork, Angelica Mazzolari, +6

Journal of Chemical Information and Modeling

Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0

Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, +1

Journal of Computer-Aided Molecular Design

Molecular DockingMetabolic NetworkBiochemistryAutodock 4.0Medicine +9

In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations

Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, +1

Bioorganic & Medicinal Chemistry

Silico PredictionHuman Carboxylesterase-1BiochemistryMedicineNatural Sciences +7

Pharmacokinetic profile of bilberry anthocyanins in rats and the role of glucose transporters: LC–MS/MS and computational studies

Giovanna Baron, Alessandra Altomare, Luca Regazzoni, +8

Journal of Pharmaceutical and Biomedical Analysis

Pharmacokinetic ProfileBiochemistryGlucose TransportersMedicineComputational Studies +5

Binding Space Concept: A New Approach To Enhance the Reliability of Docking Scores and Its Application to Predicting Butyrylcholinesterase Hydrolytic Activity

Giulio Vistoli, Angelica Mazzolari, Bernard Testa, +1

Journal of Chemical Information and Modeling

Mean ScoresChemical BiologyBinding CavityBioanalysisLigand Mobility +17

MetaQSAR: An Integrated Database Engine to Manage and Analyze Metabolic Data

Alessandro Pedretti, Angelica Mazzolari, Giulio Vistoli, +1

Journal of Medicinal Chemistry

EngineeringMetabolomic ProfilingMetaqsar ToolBioinformatics DatabaseMetabolic Model +20

Quenching activity of carnosine derivatives towards reactive carbonyl species: Focus on α−(methylglyoxal) and β−(malondialdehyde) dicarbonyls

Giulio Vistoli, Mara Colzani, Angelica Mazzolari, +4

Biochemical and Biophysical Research Communications

Derivative (Chemistry)Carbonyl SpeciesCarnosine Derivatives TowardsBiochemistryOrganic Chemistry +3

Insights into the Structural Determinants Required for High-Affinity Binding of Chiral Cyclopropane-Containing Ligands to α4β2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands

Han-Kun Zhang, J. Brek Eaton, Li-Fang Yu, +13

Journal of Medicinal Chemistry

Drug TargetMolecular PharmacologyStructural DeterminantsNicotineBiochemistry +15