Computational Medicinal Chemistry

Hybrid Machine Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Caldeweyher, Eike; Elkin, Masha; Gheibi, Golsa; Johansson, Magnus et al.

Part of Journal of the American Chemical Society, p. 17367-17376, 2023.

DOI for Hybrid Machine Learning Approach to Predict the Site Selectivity of Iridium-Catalyzed Arene Borylation

Bacterial type I signal peptidase inhibitors-Optimized hits from nature

Szalaj, Natalia; Benediktsdottir, Andrea; Rusin, Dominika; Karlén, Anders et al.

Part of European Journal of Medicinal Chemistry, 2022.

DOI for Bacterial type I signal peptidase inhibitors-Optimized hits from nature

Novel Allosteric Mechanism of Dual p53/MDM2 and p53/MDM4 Inhibition by a Small Molecule

Grinkevich, Vera V.; Vema, Aparna; Fawkner, Karin; Issaeva, Natalia et al.

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

Synthesis and in vitro biological evaluation of quinolinyl pyrimidines targeting type II NADH-dehydrogenase (NDH-2)

Lu, Lu; Åkerbladh, Linda; Ahmad, Shabbir; Konda, Vivek et al.

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)

Antibacterial sulfonimidamide-based oligopeptides as type I signal peptidase inhibitors: Synthesis and biological evaluation

Benediktsdottir, Andrea; Lu, Lu; Cao, Sha; Zamaratski, Edouard et al.

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

Computational studies of molecular pre-organization through macrocyclization: Conformational distribution analysis of closely related non-macrocyclic and macrocyclic analogs

Olanders, Gustav; Brandt, Peter; Sköld, Christian; Karlen, Anders

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

ENABLE: an engine for European antibacterial drug discovery and development

Olliver, Marie; Griestop, Laura; Hughes, Diarmaid; Belfrage, Anna Karin et al.

Part of Nature reviews. Drug discovery, p. 407-408, 2021.

DOI for ENABLE: an engine for European antibacterial drug discovery and development

Enantioselective Synthesis of Atropisomeric Biaryls using Biaryl 2,5-Diphenylphospholanes as Ligands for Palladium-Catalysed Suzuki-Miyaura Reactions

Byrne, Liam; Sköld, Christian; Norrby, Per-Ola; Munday, Rachel H. et al.

Part of Advanced Synthesis and Catalysis, p. 259-267, 2021.

DOI for Enantioselective Synthesis of Atropisomeric Biaryls using Biaryl 2,5-Diphenylphospholanes as Ligands for Palladium-Catalysed Suzuki-Miyaura Reactions

Organic reactivity from mechanism to machine learning

Jorner, Kjell; Tomberg, Anna; Bauer, Christoph; Sköld, Christian et al.

Part of Nature Reviews Chemistry, p. 240-255, 2021.

DOI for Organic reactivity from mechanism to machine learning

Towards the sustainable discovery and development of new antibiotics

Miethke, Marcus; Pieroni, Marco; Weber, Tilmann; Brönstrup, Mark et al.

Part of Nature Reviews Chemistry, p. 726-749, 2021.

DOI for Towards the sustainable discovery and development of new antibiotics

Conformational Analysis of Macrocycles: Comparing General and Specialized Methods

Olanders, Gustav; Alogheli, Hiba; Brandt, Peter; Karlén, Anders

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

The global preclinical antibacterial pipeline

Theuretzbacher, Ursula; Outterson, Kevin; Engel, Aleks; Karlen, Anders

Part of Nature Reviews Microbiology, p. 275-285, 2020.

DOI for The global preclinical antibacterial pipeline

High affinity rigidified AT(2) receptor ligands with indane scaffolds

Wallinder, Charlotta; Sköld, Christian; Sundholm, Sara; Guimond, Marie-Odile et al.

Part of MedChemComm, p. 2146-2160, 2019.

DOI for High affinity rigidified AT(2) receptor ligands with indane scaffolds Download full text (pdf) of High affinity rigidified AT(2) receptor ligands with indane scaffolds

Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation

Tomberg, Anna; Muratore, Michael Eric; Johansson, Magnus Jan; Terstiege, Ina et al.

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

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

Eriksson, Jonas; Roy, Tamal; Sawadjoon, Supaporn; Bachmann, Kim et al.

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

An imidazole based H-Phe-Phe-NH2 peptidomimetic with anti-allodynic effect in spared nerve injury mice

Skogh, Anna; Lesniak, Anna; Sköld, Christian; Karlgren, Maria et al.

Part of Bioorganic & Medicinal Chemistry Letters, p. 2446-2450, 2018.

DOI for An imidazole based H-Phe-Phe-NH2 peptidomimetic with anti-allodynic effect in spared nerve injury mice

Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase

Szałaj, Natalia; Lu, Lu; Benediktsdottir, Andrea; Zamaratski, Edouard et al.

Part of European Journal of Medicinal Chemistry, p. 1346-1360, 2018.

DOI for Boronic ester-linked macrocyclic lipopeptides as serine protease inhibitors targeting Escherichia coli type I signal peptidase

Design, synthesis and in vitro biological evaluation of oligopeptides targeting E. coli type I signal peptidase (LepB)

De Rosa, Maria; Lu, Lu; Zamaratski, Edouard; Szałaj, Natalia et al.

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)

Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide

Alogheli, Hiba; Olanders, Gustav; Schaal, Wesley; Brandt, Peter et al.

Part of Journal of Chemical Information and Modeling, p. 190-202, 2017.

DOI for Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide

Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework

Lindh, Martin; Karlén, Anders; Norinder, Ulf

Part of Molecular Pharmaceutics, p. 1571-1576, 2017.

DOI for Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework

Microwave-Assisted Branching Cascades: A Route to Diverse 3,4-Dihydroquinazolinone-Embedded Polyheterocyclic Scaffolds

Sawant, Rajiv T.; Stevens, Marc Y.; Sköld, Christian; Odell, Luke R.

Part of Organic Letters, p. 5392-5395, 2016.

DOI for Microwave-Assisted Branching Cascades: A Route to Diverse 3,4-Dihydroquinazolinone-Embedded Polyheterocyclic Scaffolds

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

Kostyanev, T.; Bonten, M. J. M.; O'Brien, S.; Steel, H. et al.

Part of Journal of Antimicrobial Chemotherapy, p. 290-295, 2016.

DOI for 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

Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones

Belfrage, Anna Karin; Gising, Johan; Svensson, Fredrik; Åkerblom, Eva et al.

Part of European Journal of Organic Chemistry, p. 978-986, 2015.

DOI for Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones

Interconversion of Functional Activity by Minor Structural Alterations in Nonpeptide AT2 Receptor Ligands

Wallinder, Charlotta; Sköld, Christian; Botros, Milad; Guimond, Marie-Odile et al.

Part of ACS Medicinal Chemistry Letters, p. 178-182, 2015.

DOI for Interconversion of Functional Activity by Minor Structural Alterations in Nonpeptide AT2 Receptor Ligands

Optimization and Evaluation of 5-Styryl-Oxathiazol-2-one Mycobacterium tuberculosis Proteasome Inhibitors as Potential Antitubercular Agents

Russo, Francesco; Gising, Johan; Åkerbladh, Linda; Roos, Annette K. et al.

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

Phototriggerable peptidomimetics for the inhibition of Mycobacterium turberculosis ribonucleotide reductase by targeting protein-protein binding

Karlsson, Christoffer; Blom, Magnus; Johansson, Miranda; Jansson, Anna M. et al.

Part of Organic and biomolecular chemistry, p. 2612-2621, 2015.

DOI for Phototriggerable peptidomimetics for the inhibition of Mycobacterium turberculosis ribonucleotide reductase by targeting protein-protein binding

Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

Lindh, Martin; Svensson, Fredrik; Schaal, Wesley; Zhang, Jin et al.

Part of Journal of Chemical Information and Modeling, p. 343-353, 2015.

DOI for Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data

Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates

Svensson, Fredrik; Engen, Karin; Lundbäck, Thomas; Larhed, Mats et al.

Part of Journal of Chemical Information and Modeling, p. 1984-1993, 2015.

DOI for Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates

Achiral Pyrazinone-Based Inhibitors of the Hepatitis C Virus NS3 Protease and Drug-Resistant Variants with Elongated Substituents Directed Toward the S2 Pocket

Gising, Johan; Belfrage, Anna Karin; Alogheli, Hiba; Ehrenberg, Angelica et al.

Part of Journal of Medicinal Chemistry, p. 1790-1801, 2014.

DOI for Achiral Pyrazinone-Based Inhibitors of the Hepatitis C Virus NS3 Protease and Drug-Resistant Variants with Elongated Substituents Directed Toward the S2 Pocket

Discovery and preclinical development of new antibiotics

Hughes, Diarmaid; Karlén, Anders

Part of Upsala Journal of Medical Sciences, p. 162-169, 2014.

DOI for Discovery and preclinical development of new antibiotics

Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides

Borhade, Sanjay R; Rosenström, Ulrika; Sävmarker, Jonas; Lundbäck, Thomas et al.

Part of ChemistryOpen, p. 256-263, 2014.

DOI for Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides

Novel Peptidomimetic Hepatitis C Virus NS3/4A Protease Inhibitors Spanning the P2–P1′ Region

Lampa, Anna; Bergman, Sara; Svahn Gustafsson, Sofia; Alogheli, Hiba et al.

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

Palladium(II) catalyzed desulfitative coupling reactions of sodium aryl sulfinates and nitriles: Scope, limitations, and mechanistic studies

Skillinghaug, Bobo; Sköld, Christian; Behrends, Malte; Sävmarker, Jonas et al.

Part of Abstracts of Papers of the American Chemical Society, 2014.

Palladium(II)-Catalyzed Desulfitative Synthesis of Aryl Ketones from Sodium Arylsulfinates and Nitriles: Scope, Limitations, and Mechanistic Studies

Skillinghaug, Bobo; Sköld, Christian; Rydfjord, Jonas; Svensson, Fredrik et al.

Part of Journal of Organic Chemistry, p. 12018-12032, 2014.

DOI for Palladium(II)-Catalyzed Desulfitative Synthesis of Aryl Ketones from Sodium Arylsulfinates and Nitriles: Scope, Limitations, and Mechanistic Studies

Vinylated linear P2 pyrimidinyloxyphenylglycine based inhibitors of the HCV NS3/4A protease and corresponding macrocycles

Lampa, Anna; Alogheli, Hiba; Ehrenberg, Angelica E.; Åkerblom, Eva et al.

Part of Bioorganic & Medicinal Chemistry, p. 6595-6615, 2014.

DOI for Vinylated linear P2 pyrimidinyloxyphenylglycine based inhibitors of the HCV NS3/4A protease and corresponding macrocycles

Aminocarbonylation of 4-Iodo-1H-imidazoles with an Amino Acid Amide Nucleophile: Synthesis of Constrained H-Phe-Phe-NH2 Analogues

Skogh, Anna; Fransson, Rebecca; Sköld, Christian; Larhed, Mats et al.

Part of Journal of Organic Chemistry, p. 12251-12256, 2013.

DOI for Aminocarbonylation of 4-Iodo-1H-imidazoles with an Amino Acid Amide Nucleophile: Synthesis of Constrained H-Phe-Phe-NH2 Analogues

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

Fransson, Rebecca; Sköld, Christian; Kratz, Jadel M; Svensson, Richard et al.

Part of Journal of Medicinal Chemistry, p. 4953-4965, 2013.

DOI for 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

Decarboxylative Palladium(II)-Catalyzed Synthesis of Aryl Amidines from Aryl Carboxylic Acids: Development and Mechanistic Investigation

Rydfjord, Jonas; Svensson, Fredrik; Trejos, Alejandro; Sjöberg, Per J. R. et al.

Part of Chemistry - A European Journal, p. 13803-13810, 2013.

DOI for Decarboxylative Palladium(II)-Catalyzed Synthesis of Aryl Amidines from Aryl Carboxylic Acids: Development and Mechanistic Investigation

DXR Inhibition by Potent Mono- and Disubstituted Fosmidomycin Analogues

Jansson, Anna; Więckowska, Anna; Björkelid, Christofer; Yahiaoui, Samir et al.

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

Novel pseudopeptides incorporating a benzodiazepine-based turn mimetic – targeting Mycobacterium tuberculosis ribonucleotide reductase

Nurbo, Johanna; Ericsson, Daniel J.; Rosenström, Ulrika; Muthas, Daniel et al.

Part of Bioorganic & Medicinal Chemistry, p. 1992-2000, 2013.

DOI for Novel pseudopeptides incorporating a benzodiazepine-based turn mimetic – targeting Mycobacterium tuberculosis ribonucleotide reductase

One-Pot, Two-Step, Microwave-Assisted Palladium-Catalyzed Conversion of Aryl Alcohols to Aryl Fluorides via Aryl Nonaflates

Wannberg, Johan; Wallinder, Charlotta; Unlusoy, Meltem; Sköld, Christian et al.

Part of Journal of Organic Chemistry, p. 4184-4189, 2013.

DOI for One-Pot, Two-Step, Microwave-Assisted Palladium-Catalyzed Conversion of Aryl Alcohols to Aryl Fluorides via Aryl Nonaflates

Theoretical and Experimental Investigation of Palladium(II)-Catalyzed Decarboxylative Addition of Arenecarboxylic Acid to Nitrile

Svensson, Fredrik; Mane, Rajendra S.; Sävmarker, Jonas; Larhed, Mats et al.

Part of Organometallics, p. 490-497, 2013.

DOI for Theoretical and Experimental Investigation of Palladium(II)-Catalyzed Decarboxylative Addition of Arenecarboxylic Acid to Nitrile

From the First Selective Non-Peptide AT(2) Receptor Agonist to Structurally Related Antagonists

Andappan, Murugaiah M. S.; Wu, Xiongyu; Wallinder, Charlotta; Mahalingam, A. K. et al.

Part of Journal of Medicinal Chemistry, p. 2265-2278, 2012.

DOI for From the First Selective Non-Peptide AT(2) Receptor Agonist to Structurally Related Antagonists

Synthesis, biological evaluation and X-ray crystallographic studies of imidazo[1,2-a]-pyridine based Mycobacterium tuberculosis glutamine synthetase inhibitors

Nordqvist, Anneli; Nilsson, Mikael T.; Lagerlund, Olof; Muthas, Daniel et al.

Part of MedChemComm, p. 620-626, 2012.

DOI for Synthesis, biological evaluation and X-ray crystallographic studies of imidazo[1,2-a]-pyridine based Mycobacterium tuberculosis glutamine synthetase inhibitors

Synthesis of functionalized furopyrazines as restricted dipeptidomimetics

Claerhout, Stijn; Sharma, Sweta; Sköld, Christian; Cavaluzzo, Claudia et al.

Part of Tetrahedron, p. 3019-3029, 2012.

DOI for Synthesis of functionalized furopyrazines as restricted dipeptidomimetics

Transmetallation Versus β-Hydride Elimination: The Role of 1,4 Benzoquinone in Chelation-Controlled Arylation Reactions with Arylboronic Acids

Sköld, Christian; Kleimark, Jonatan; Trejos, Alejandro; Odell, Luke R. et al.

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

Trisubstituted Imidazoles as Mycobacterium tuberculosis Glutamine Synthetase Inhibitors

Gising, Johan; Nilsson, Mikael T; Odell, Luke R; Yahiaoui, Samir et al.

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

Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods

Svensson, Fredrik; Karlén, Anders; Sköld, Christian

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

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

Andaloussi, Mounir; Henriksson, Lena M.; Wieckowska, Anna; Lindh, Martin et al.

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

P2-P1 ' macrocyclization of P2 phenylglycine based HCV NS3 protease inhibitors using ring-closing metathesis

Lampa, Anna; Ehrenberg, Angelica E.; Vema, Aparna; Åkerblom, Eva et al.

Part of Bioorganic & Medicinal Chemistry, p. 4917-4927, 2011.

DOI for P2-P1 ' macrocyclization of P2 phenylglycine based HCV NS3 protease inhibitors using ring-closing metathesis