• Scope of 3D shape-based approaches in predicting the macromolecular targets of structurally complex small molecules including natural products and macrocyclic ligands 

  Chen, Ya; Mathai, Neann; Kirchmair, Johannes (Journal article; Peer reviewed, 2020)

  A plethora of similarity-based, network-based, machine learning, docking and hybrid approaches for predicting the macromolecular targets of small molecules are available today and recognized as valuable tools for providing ...

• Volumetric properties of the nucleosides adenosine, cytidine, and uridine in aqueous solution at T = (288.15 and 313.15) K and p = (10 to 100) MPa 

  Hedwig, Gavin R.; Jameson, Geoffrey B.; Høiland, Harald (Journal article; Peer reviewed, 2019)

  Speeds of sound have been measured for aqueous solutions of the nucleosides adenosine, cytidine, and uridine at the temperatures T = (288.15 and 313.15) K and at the pressures p = (10, 20, 40, 60, 80, and 100) MPa. Using ...

• Conformator: A Novel Method for the Generation of Conformer Ensembles 

  Friedrich, Nils-Ole; Flachsenberg, Florian; Meyder, Agnes; Sommer, Kai; Kirchmair, Johannes; Rarey, Matthias (Journal article; Peer reviewed, 2019)

  Computer-aided drug design methods such as docking, pharmacophore searching, 3D database searching, and the creation of 3D-QSAR models need conformational ensembles to handle the flexibility of small molecules. Here, we ...

• DENOPTIM: Software for Computational de Novo Design of Organic and Inorganic Molecules 

  Foscato, Marco; Venkatraman, Vishwesh; Jensen, Vidar Remi (Journal article; Peer reviewed, 2019)

  A general-purpose software package, termed DE Novo OPTimization of In/organic Molecules (DENOPTIM), for de novo design and virtual screening of functional molecules is described. Molecules of any element and kind, including ...

• Conjugated ynones in organic synthesis 

  Nájera, Carmen; Sydnes, Leiv K.; Yus, Miguel (Journal article; Peer reviewed, 2019)

  This review article will consider the preparation and application of ynones in synthetic organic chemistry. Concerning the preparation of these bifunctional compounds, several methodologies starting from propargyl alcohols, ...

• FAME 3: Predicting the sites of metabolism in synthetic compounds and natural products for phase 1 and phase 2 metabolic enzymes 

  Sicho, Martin; Stork, Conrad; Mazzolari, Angelica; de Bruyn Kops, Christina; Pedretti, Alessandro; Testa, Bernard; Vistoli, Giulio; Svozil, Daniel; Kirchmair, Johannes (Journal article; Peer reviewed, 2019)

  In this work we present the third generation of FAst MEtabolizer (FAME 3), a collection of extra trees classifiers for the prediction of sites of metabolism (SoMs) in small molecules such as drugs, druglike compounds, ...

• Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters 

  Stork, Conrad; Chen, Ya; Sicho, Martin; Kirchmair, Johannes (Journal article; Peer reviewed, 2019)

  Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially ...

• Effect of Larger Pore Size on the Sorption Properties of Isoreticular Metal–Organic Frameworks with High Number of Open Metal Sites 

  Dietzel, Pascal D.C.; Georgiev, Peter A.; Frøseth, Morten; Johnsen, Rune E.; Fjellvåg, Helmer; Blom, Richard (Journal article; Peer reviewed, 2020)

  Four isostructural CPO‐54‐M metal‐organic frameworks based on the larger organic linker 1,5‐dihydroxynaphthalene‐2,6‐dicarboxylic acid and divalent cations (M=Mn, Mg, Ni, Co) are shown to be isoreticular to the CPO‐27 ...

• Optimization of Analytical Method for Selenium Speciation in Fish Feed and Feed Ingredients Using a Chemometric Approach 

  Vaksdal, Kjersti Eirin Lucero (Master thesis, 2021-03-15)

  Selenium (Se) is an essential element for humans, as well as for fish, including Atlantic salmon (Salmo salar). One of the main sources of Se and other elements for farmed salmon is the diet. Due to the replacement of ...

• MnDPDP: Contrast agent for imaging and protection of viable tissue 

  Jynge, Per; Skjold, Arne M.; Falkmer, Ursula; Andersson, Rolf G. G.; Seland, John Georg; Bruvold, Morten; Blomlie, Viggo; Eidsaunet, Willy; Karlsson, Jan O.G. (Journal article; Peer reviewed, 2020-09-10)

  The semistable chelate manganese (Mn) dipyridoxyl diphosphate (MnDPDP, mangafodipir), previously used as an intravenous (i.v.) contrast agent (Teslascan™, GE Healthcare) for Mn-ion-enhanced MRI (MEMRI), should be reappraised ...

• Emulsion and Surface-Active Properties of Fish Solubles Based on Direct Extraction and after Hydrolysis of Atlantic Cod and Atlantic Salmon Backbones 

  Steinsholm, Silje; Oterhals, Åge; Underhaug, Jarl; Aspevik, Tone (Journal article; Peer reviewed, 2021)

  The focus on natural foods and “clean” labeled products is increasing and encourages development of new biobased ingredients. Fish solubles derived from downstream processing of side stream materials in the fish filleting ...

• Sensory and physicochemical properties of enzymatic protein hydrolysates : Influence of raw material, protease, and downstream processing 

  Steinsholm, Silje (Doctoral thesis, 2021-04-12)

  The world aquaculture, fisheries and poultry sectors generate large amounts of residual raw materials, such as heads, backbones, and carcasses. Almost 85% of the residual materials from Norwegian aquaculture and fisheries ...

• TAT-Modified Gold Nanoparticles Enhance the Antitumor Activity of PAD4 Inhibitors 

  Song, Songlin; Gui, Lin; Feng, Qiqi; Taledaohan, Ayijiang; Li, Yuanming; Wang, Wei; Wang, Yanming; Wang, Yuji (Journal article; Peer reviewed, 2020)

  Purpose: Histone citrullination by peptidylarginine deiminases 4 (PAD4) regulates the gene expression of tumor suppressor. In our previously study, YW3-56 (356) was developed as a potent PAD4 inhibitor for cancer therapy ...

• Effects of Strain and Kinetics on the H2O2‑Assisted Reconstruction of Ag−Au−Ag Nanorods 

  Hao, Hui; Yang, Yinliang; Zou, Chao; Chen, Wei; Wen, Haihong; Wang, Wei; Yang, Yun (Journal article; Peer reviewed, 2020)

  Morphology of Ag nanocrystals (NCs) is essential to the NC application in catalysis, optics, and as antibacterial agents. Therefore, it is important to develop synthetic methods and understand the evaluation of NC morphology ...

• Synthesis of penta-fold twinned Pd-Au-Pd segmental nanorods for in situ monitoring catalytic reaction 

  Niu, Guangliang; Liu, Fangyan; Yang, Yun; Fu, Yunzhi; Wang, Wei (Journal article; Peer reviewed, 2020)

  Multimetallic nanomaterials have many applications. The controlled synthesis of multimetallic nanomaterials is highly desired. We report a study on using penta-fold twinned (PFT) Au nanorods (NRs) as seeds to synthesize ...

• Photocatalytic TiO2/rGO/CuO Composite for Wastewater Treatment of Cr(VI) Under Visible Light 

  Wang, Ning; Zhang, Feiyan; Mei, Qiufeng; Wu, Ronglan; Wang, Wei (Journal article; Peer reviewed, 2020)

  The harm of chromium pollution to the environment has caused a widespread concern; hexavalent chromium is a toxic, cancerogenic, and genetically mutagenic contaminant to the human body; by contrast, trivalent chromium is ...

• Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope 

  Mathai, Neann; Kirchmair, Johannes (Journal article; Peer reviewed, 2020-05)

  Computational methods for predicting the macromolecular targets of drugs and drug-like compounds have evolved as a key technology in drug discovery. However, the established validation protocols leave several key questions ...

• Variability in the formation and framework polymorphism of metal-organic frameworks based on yttrium(III) and the bifunctional organic linker 2,5-dihydroxyterephthalic acid 

  Dietzel, Pascal D.C.; Blom, Richard; Fjellvåg, Helmer (Journal article; Peer reviewed, 2021)

  Depending on the solvothermal reaction conditions, we obtained three different metal‐organic frameworks with yttrium(III) as metal component and 2,5‐dihdyroxyterepthalic acid (H4dhtp) as bifunctional organic linker: ...

• Extraction of form factors from a four-dimensional angular analysis of ¯B→D∗ℓ−¯νℓ 

  Lees, Jean-Pierre; Poireau, Vincent; Tisserand, Vincent; Grauges, Eugeni; Palano, Antimo; Eigen, Gerald; Brown, David Nathan; Kolomensky, Yury G.; Fritsch, Miriam; Koch, Helmut; Schroeder, Torsten; Hearty, Christopher; Mattison, Tom S.; McKenna, Janis A.; So, Rocky Y.; Blinov, Vladimir E.; Buzykaev, Alexey; Druzhinin, Vladimir P.; Golubev, Vladimir B.; Kozyrev, Evgeny A.; Kravchenko, Evgeniy A.; Onuchin, Alexei P.; Serednyakov, Sergey I.; Skovpen, Yuri I.; Solodov, Evgeni Petrovich; Todyshev, Korneliy Yu.; Lankford, Andrew J.; Dey, Biplab; Gary, J. William; Long, Owen; Eisner, Alan M.; Lockman, William S.; Panduro-Vazquez, William; Chao, Daniel S.; Cheng, Chih-Hsiang; Echenard, Bertrand; Flood, Kevin T.; Hitlin, David G.; Kim, Jae; Lee, Myeongjae; Miyashita, Tomonari S.; Ongmongkolkul, Piti; Porter, Frank C.; Röhrken, Markus; Huard, Zachary; Meadows, Brian T.; Pushpawela, Buddhi G.; Sokoloff, Michael D.; Sun, Liang; Smith, Jim G.; BABAR, Collaboration (Journal article; Peer reviewed, 2019-08-30)

  An angular analysis of the decay ¯B→D∗ℓ−¯νℓ, ℓ∈{e,μ}, is reported using the full e+e−collision data set collected by the BABAR experiment at the Υ(4S) resonance. One B meson from the Υ(4S)→B¯B decay is fully reconstructed ...

• Total Synthesis of Phorbazole B 

  Guttormsen, Yngve; Fairhurst, Magnus John Espeland; Pandey, Sunil Kumar; Isaksson, Johan; Haug, Bengt Erik; Bayer, Annette (Journal article; Peer reviewed, 2020)

  Phorbazoles are polychlorinated heterocyclic secondary metabolites isolated from a marine sponge and several of these natural products have shown inhibitory activity against cancer cells. In this work, a synthesis of the ...

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