Computational Medicinal Chemistry
In computational medicinal chemistry we focus on two general research areas. One area is to develop and evaluate methods that are useful and effective for medicinal chemistry and drug discovery projects. The second area is to find promising chemical starting points for medicinal chemistry projects and aid in the development of these compounds using computer-aided drug design and multivariate analysis. The latter research area also includes theoretical investigations of reaction mechanisms in pharmaceutically relevant chemical reactions to provide a deep understanding of the reactions and to develop improved reactions protocols and reaction variants useful in the development of drugs or pharmacological probes.
Publications
Publications
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Hybrid Machine Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation
Part of Journal of the American Chemical Society, p. 17367-17376, 2023.
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Bacterial type I signal peptidase inhibitors-Optimized hits from nature
Part of European Journal of Medicinal Chemistry, 2022.
DOI for Bacterial type I signal peptidase inhibitors-Optimized hits from nature
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Novel Allosteric Mechanism of Dual p53/MDM2 and p53/MDM4 Inhibition by a Small Molecule
Part of Frontiers in Molecular Biosciences, 2022.
DOI for Novel Allosteric Mechanism of Dual p53/MDM2 and p53/MDM4 Inhibition by a Small Molecule Download full text (pdf) of Novel Allosteric Mechanism of Dual p53/MDM2 and p53/MDM4 Inhibition by a Small Molecule
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Synthesis and in vitro biological evaluation of quinolinyl pyrimidines targeting type II NADH-dehydrogenase (NDH-2)
Part of ACS Infectious Diseases, p. 482-498, 2022.
DOI for Synthesis and in vitro biological evaluation of quinolinyl pyrimidines targeting type II NADH-dehydrogenase (NDH-2) Download full text (pdf) of Synthesis and in vitro biological evaluation of quinolinyl pyrimidines targeting type II NADH-dehydrogenase (NDH-2)
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Antibacterial sulfonimidamide-based oligopeptides as type I signal peptidase inhibitors: Synthesis and biological evaluation
Part of European Journal of Medicinal Chemistry, 2021.
DOI for Antibacterial sulfonimidamide-based oligopeptides as type I signal peptidase inhibitors: Synthesis and biological evaluation Download full text (pdf) of Antibacterial sulfonimidamide-based oligopeptides as type I signal peptidase inhibitors: Synthesis and biological evaluation
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Computational studies of molecular pre-organization through macrocyclization: Conformational distribution analysis of closely related non-macrocyclic and macrocyclic analogs
Part of Bioorganic & Medicinal Chemistry, 2021.
DOI for Computational studies of molecular pre-organization through macrocyclization: Conformational distribution analysis of closely related non-macrocyclic and macrocyclic analogs Download full text (pdf) of Computational studies of molecular pre-organization through macrocyclization: Conformational distribution analysis of closely related non-macrocyclic and macrocyclic analogs
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ENABLE: an engine for European antibacterial drug discovery and development
Part of Nature reviews. Drug discovery, p. 407-408, 2021.
DOI for ENABLE: an engine for European antibacterial drug discovery and development
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Enantioselective Synthesis of Atropisomeric Biaryls using Biaryl 2,5-Diphenylphospholanes as Ligands for Palladium-Catalysed Suzuki-Miyaura Reactions
Part of Advanced Synthesis and Catalysis, p. 259-267, 2021.
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Organic reactivity from mechanism to machine learning
Part of Nature Reviews Chemistry, p. 240-255, 2021.
DOI for Organic reactivity from mechanism to machine learning
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Towards the sustainable discovery and development of new antibiotics
Part of Nature Reviews Chemistry, p. 726-749, 2021.
DOI for Towards the sustainable discovery and development of new antibiotics
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Conformational Analysis of Macrocycles: Comparing General and Specialized Methods
Part of Journal of Computer-Aided Molecular Design, p. 231-252, 2020.
DOI for Conformational Analysis of Macrocycles: Comparing General and Specialized Methods Download full text (pdf) of Conformational Analysis of Macrocycles: Comparing General and Specialized Methods
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The global preclinical antibacterial pipeline
Part of Nature Reviews Microbiology, p. 275-285, 2020.
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Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation
Part of iScience, p. 373-+, 2019.
DOI for Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation Download full text (pdf) of Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation
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Synthesis and preclinical evaluation of the CRTH2 antagonist [11C]MK-7246 as a novel PET tracer and potential surrogate marker for pancreatic beta-cell mass
Part of Nuclear Medicine and Biology, p. 1-10, 2019.
DOI for Synthesis and preclinical evaluation of the CRTH2 antagonist [11C]MK-7246 as a novel PET tracer and potential surrogate marker for pancreatic beta-cell mass Download full text (pdf) of Synthesis and preclinical evaluation of the CRTH2 antagonist [11C]MK-7246 as a novel PET tracer and potential surrogate marker for pancreatic beta-cell mass
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An imidazole based H-Phe-Phe-NH2 peptidomimetic with anti-allodynic effect in spared nerve injury mice
Part of Bioorganic & Medicinal Chemistry Letters, p. 2446-2450, 2018.
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Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase
Part of European Journal of Medicinal Chemistry, p. 1346-1360, 2018.
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Design, synthesis and in vitro biological evaluation of oligopeptides targeting E. coli type I signal peptidase (LepB)
Part of Bioorganic & Medicinal Chemistry, p. 897-911, 2017.
DOI for Design, synthesis and in vitro biological evaluation of oligopeptides targeting E. coli type I signal peptidase (LepB) Download full text (pdf) of Design, synthesis and in vitro biological evaluation of oligopeptides targeting E. coli type I signal peptidase (LepB)
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Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide
Part of Journal of Chemical Information and Modeling, p. 190-202, 2017.
DOI for Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide
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Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework
Part of Molecular Pharmaceutics, p. 1571-1576, 2017.
DOI for Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework
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The Innovative Medicines Initiative's New Drugs for Bad Bugs programme: European public-private partnerships for the development of new strategies to tackle antibiotic resistance
Part of Journal of Antimicrobial Chemotherapy, p. 290-295, 2016.
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Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones
Part of European Journal of Organic Chemistry, p. 978-986, 2015.
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Interconversion of Functional Activity by Minor Structural Alterations in Nonpeptide AT2 Receptor Ligands
Part of ACS Medicinal Chemistry Letters, p. 178-182, 2015.
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Optimization and Evaluation of 5-Styryl-Oxathiazol-2-one Mycobacterium tuberculosis Proteasome Inhibitors as Potential Antitubercular Agents
Part of ChemistryOpen, p. 342-362, 2015.
DOI for Optimization and Evaluation of 5-Styryl-Oxathiazol-2-one Mycobacterium tuberculosis Proteasome Inhibitors as Potential Antitubercular Agents Download full text (pdf) of Optimization and Evaluation of 5-Styryl-Oxathiazol-2-one Mycobacterium tuberculosis Proteasome Inhibitors as Potential Antitubercular Agents
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Phototriggerable peptidomimetics for the inhibition of Mycobacterium turberculosis ribonucleotide reductase by targeting protein-protein binding
Part of Organic and biomolecular chemistry, p. 2612-2621, 2015.
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Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data
Part of Journal of Chemical Information and Modeling, p. 343-353, 2015.
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Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates
Part of Journal of Chemical Information and Modeling, p. 1984-1993, 2015.
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Achiral Pyrazinone-Based Inhibitors of the Hepatitis C Virus NS3 Protease and Drug-Resistant Variants with Elongated Substituents Directed Toward the S2 Pocket
Part of Journal of Medicinal Chemistry, p. 1790-1801, 2014.
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Discovery and preclinical development of new antibiotics
Part of Upsala Journal of Medical Sciences, p. 162-169, 2014.
DOI for Discovery and preclinical development of new antibiotics
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Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides
Part of ChemistryOpen, p. 256-263, 2014.
DOI for Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides
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Novel Peptidomimetic Hepatitis C Virus NS3/4A Protease Inhibitors Spanning the P2–P1′ Region
Part of ACS Medicinal Chemistry Letters, p. 249-254, 2014.
DOI for Novel Peptidomimetic Hepatitis C Virus NS3/4A Protease Inhibitors Spanning the P2–P1′ Region
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Palladium(II) catalyzed desulfitative coupling reactions of sodium aryl sulfinates and nitriles: Scope, limitations, and mechanistic studies
Part of Abstracts of Papers of the American Chemical Society, 2014.
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Palladium(II)-Catalyzed Desulfitative Synthesis of Aryl Ketones from Sodium Arylsulfinates and Nitriles: Scope, Limitations, and Mechanistic Studies
Part of Journal of Organic Chemistry, p. 12018-12032, 2014.
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Vinylated linear P2 pyrimidinyloxyphenylglycine based inhibitors of the HCV NS3/4A protease and corresponding macrocycles
Part of Bioorganic & Medicinal Chemistry, p. 6595-6615, 2014.
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Aminocarbonylation of 4-Iodo-1H-imidazoles with an Amino Acid Amide Nucleophile: Synthesis of Constrained H-Phe-Phe-NH2 Analogues
Part of Journal of Organic Chemistry, p. 12251-12256, 2013.
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Constrained H-Phe-Phe-NH2 Analogues With High Affinity to the Substance P 1-7 Binding Site and With Improved Metabolic Stability and Cell Permeability
Part of Journal of Medicinal Chemistry, p. 4953-4965, 2013.
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Decarboxylative Palladium(II)-Catalyzed Synthesis of Aryl Amidines from Aryl Carboxylic Acids: Development and Mechanistic Investigation
Part of Chemistry - A European Journal, p. 13803-13810, 2013.
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DXR Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues
Part of Journal of Medicinal Chemistry, p. 6190-6199, 2013.
DOI for DXR Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues Download full text (pdf) of DXR Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues
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Novel pseudopeptides incorporating a benzodiazepine-based turn mimetic – targeting Mycobacterium tuberculosis ribonucleotide reductase
Part of Bioorganic & Medicinal Chemistry, p. 1992-2000, 2013.
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One-Pot, Two-Step, Microwave-Assisted Palladium-Catalyzed Conversion of Aryl Alcohols to Aryl Fluorides via Aryl Nonaflates
Part of Journal of Organic Chemistry, p. 4184-4189, 2013.
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Theoretical and Experimental Investigation of Palladium(II)-Catalyzed Decarboxylative Addition of Arenecarboxylic Acid to Nitrile
Part of Organometallics, p. 490-497, 2013.
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From the First Selective Non-Peptide AT(2) Receptor Agonist to Structurally Related Antagonists
Part of Journal of Medicinal Chemistry, p. 2265-2278, 2012.
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Synthesis of functionalized furopyrazines as restricted dipeptidomimetics
Part of Tetrahedron, p. 3019-3029, 2012.
DOI for Synthesis of functionalized furopyrazines as restricted dipeptidomimetics
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Transmetallation Versus β-Hydride Elimination: The Role of 1,4 Benzoquinone in Chelation-Controlled Arylation Reactions with Arylboronic Acids
Part of Chemistry - A European Journal, p. 4714-4722, 2012.
DOI for Transmetallation Versus β-Hydride Elimination: The Role of 1,4 Benzoquinone in Chelation-Controlled Arylation Reactions with Arylboronic Acids Download full text (pdf) of Transmetallation Versus β-Hydride Elimination: The Role of 1,4 Benzoquinone in Chelation-Controlled Arylation Reactions with Arylboronic Acids
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Trisubstituted Imidazoles as Mycobacterium tuberculosis Glutamine Synthetase Inhibitors
Part of Journal of Medicinal Chemistry, p. 2894-2898, 2012.
DOI for Trisubstituted Imidazoles as Mycobacterium tuberculosis Glutamine Synthetase Inhibitors Download full text (pdf) of Trisubstituted Imidazoles as Mycobacterium tuberculosis Glutamine Synthetase Inhibitors
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Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
Part of Journal of Chemical Information and Modeling, p. 225-232, 2012.
DOI for Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
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Design, Synthesis, and X-ray Crystallographic Studies of alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium tuberculosis 1-Deoxy-D-xylulose 5-Phosphate Reductoisomerase
Part of Journal of Medicinal Chemistry, p. 4964-4976, 2011.
DOI for Design, Synthesis, and X-ray Crystallographic Studies of alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium tuberculosis 1-Deoxy-D-xylulose 5-Phosphate Reductoisomerase Download full text (pdf) of Design, Synthesis, and X-ray Crystallographic Studies of alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium tuberculosis 1-Deoxy-D-xylulose 5-Phosphate Reductoisomerase
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P2-P1 ' macrocyclization of P2 phenylglycine based HCV NS3 protease inhibitors using ring-closing metathesis
Part of Bioorganic & Medicinal Chemistry, p. 4917-4927, 2011.