, 2020. Metabolite identification using an ion mobility enhanced data-independent acquisition strategy and automated data processing. Rapid Commun Mass Spectrom 34(12):e8792
, 2020. Correction: DPH1 syndrome: two novel variants and structural and functional analyses of seven missense variants identified in syndromic patients. Eur J Hum Genet 28(1):138
, 2020. Degradation studies of dimethachlor in soils and water by UHPLC-HRMS: putative elucidation of unknown metabolites. Pest Manag Sci 76(2):721-729
, 2020. DPH1 syndrome: two novel variants and structural and functional analyses of seven missense variants identified in syndromic patients. Eur J Hum Genet 28(1):64-75
, 2019. Dissipation studies of famoxadone in vegetables under greenhouse conditions using liquid chromatography coupled to high-resolution mass spectrometry: putative elucidation of a new metabolite. J Sci Food Agric 99(12):5368-5376
, 2019. Dissipation kinetic studies of fenamidone and propamocarb in vegetables under greenhouse conditions using liquid and gas chromatography coupled to high-resolution mass spectrometry. Chemosphere 226:36-46
, 2019. Software-aided workflow for predicting protease-specific cleavage sites using physicochemical properties of the natural and unnatural amino acids in peptide-based drug discovery. PLoS One 14(1):e0199270
, 2019. WebMetabase: cleavage sites analysis tool for natural and unnatural substrates from diverse data source. Bioinformatics 35(4):650-655
, 2018. Clinical and Pharmaceutical Solutions through Analysis: Europe 2018. Bioanalysis 10(16):1251-1253
, 2018. Correction: Software-aided approach to investigate peptide structure and metabolic susceptibility of amide bonds in peptide drugs based on high resolution mass spectrometry. PLoS One 13(7):e0200772
, 2017. Development, optimization and implementation of a centralized metabolic soft spot assay. Bioanalysis 9(7):541-552
, 2017. Legacy data sharing to improve drug safety assessment: the eTOX project. Nat Rev Drug Discov 16(12):811-812
, 2017. Software-aided approach to investigate peptide structure and metabolic susceptibility of amide bonds in peptide drugs based on high resolution mass spectrometry. PLoS One 12(11):e0186461
, 2016. Modeling Organic Anion-Transporting Polypeptide 1B1 Inhibition to Elucidate Interaction Risks in Early Drug Design. J Pharm Sci 105(10):3214-3220
, 2016. Software-aided cytochrome P450 reaction phenotyping and kinetic analysis in early drug discovery. Rapid Commun Mass Spectrom 30(2):301-10
, 2015. Software-aided structural elucidation in drug discovery. Rapid Commun Mass Spectrom 29(21):2083-9
, 2014. Post-acquisition analysis of untargeted accurate mass quadrupole time-of-flight MS(E) data for multiple collision-induced neutral losses and fragment ions of glutathione conjugates. Rapid Commun Mass Spectrom 28(24):2695-703
, 2014. Fragment-based design for the development of N-domain-selective angiotensin-1-converting enzyme inhibitors. Clin Sci (Lond) 126(4):305-13
, 2013. High-throughput, computer assisted, specific MetID. A revolution for drug discovery. Drug Discov Today Technol 10(1):e199-205
, 2013. Software automation tools for increased throughput metabolic soft-spot identification in early drug discovery. Bioanalysis 5(10):1165-79
, 2013. Update on hydrocodone metabolites in rats and dogs aided with a semi-automatic software for metabolite identification Mass-MetaSite. Xenobiotica 43(4):390-8
, 2011. Shaping the future of safer innovative drugs in Europe. Nat Biotechnol 29(9):789-90
, 2010. Enhanced metabolite identification with MS(E) and a semi-automated software for structural elucidation. Rapid Commun Mass Spectrom 24(21):3127-38
, 2010. The challenges of in silico contributions to drug metabolism in lead optimization. Expert Opin Drug Metab Toxicol 6(7):851-61
, 2009. SHOP: a method for structure-based fragment and scaffold hopping. ChemMedChem 4(3):427-39
, 2009. SHOP: receptor-based scaffold HOPping by GRID-based similarity searches. J Chem Inf Model 49(3):658-69
, 2009. Suitability of GRIND-based principal properties for the description of molecular similarity and ligand-based virtual screening. J Chem Inf Model 49(9):2129-38
, 2008. The molecular basis of CYP2D6-mediated N-dealkylation: balance between metabolic clearance routes and enzyme inhibition. Drug Metab Dispos 36(11):2199-210
, 2008. Characterization of type II ligands in CYP2C9 and CYP3A4. J Med Chem 51(6):1755-63
, 2007. CYP2C9 structure-metabolism relationships: substrates, inhibitors, and metabolites. J Med Chem 50(22):5382-91
, 2007. CYP2C9 structure-metabolism relationships: optimizing the metabolic stability of COX-2 inhibitors. J Med Chem 50(18):4444-52
, 2007. SHOP: scaffold HOPping by GRID-based similarity searches. J Med Chem 50(11):2708-17
, 2007. Virtual screening for novel openers of pancreatic K(ATP) channels. J Med Chem 50(9):2117-26
, 2007. Exploration of enzyme-ligand interactions in CYP2D6 & 3A4 homology models and crystal structures using a novel computational approach. J Chem Inf Model 47(3):1234-47
, 2006. Contribution of solid-state properties to the aqueous solubility of drugs. Eur J Pharm Sci 29(3-4):294-305
, 2006. Comparison of methods for the prediction of the metabolic sites for CYP3A4-mediated metabolic reactions. Drug Metab Dispos 34(6):976-83
, 2006. Impact of extracellular protein binding on passive and active drug transport across Caco-2 cells. Pharm Res 23(2):350-9
, 2005. Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors. J Med Chem 48(7):2687-94
, 2005. pH-Dependent passive and active transport of acidic drugs across Caco-2 cell monolayers. Eur J Pharm Sci 25(2-3):211-20
, 2005. Virtual screening and scaffold hopping based on GRID molecular interaction fields. J Chem Inf Model 45(5):1313-23
, 2004. Structural analysis of CYP2C9 and CYP2C5 and an evaluation of commonly used molecular modeling techniques. Drug Metab Dispos 32(11):1218-29
, 2004. Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates. J Comput Aided Mol Des 18(3):155-66
, 2004. Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors. J Med Chem 47(4):907-14
, 2003. pH-dependent bidirectional transport of weakly basic drugs across Caco-2 monolayers: implications for drug-drug interactions. Pharm Res 20(8):1141-8
, 2003. Predicting drug metabolism: a site of metabolism prediction tool applied to the cytochrome P450 2C9. J Med Chem 46(12):2313-24
, 2003. Surface descriptors for protein-ligand affinity prediction. J Med Chem 46(1):25-33
, 2002. New methods in predictive metabolism. Mol Divers 5(4):277-87
, 2002. Discriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptors. J Comput Aided Mol Des 16(7):443-58
, 2002. New methods in predictive metabolism. J Comput Aided Mol Des 16(5-6):403-13
, 2002. Combining pharmacophore and protein modeling to predict CYP450 inhibitors and substrates. Methods Enzymol 357:133-44
, 2002. Pharmacokinetically based mapping device for chemical space navigation. J Comb Chem 4(4):258-66
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