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Institute
For a virtual screening study, we introduce a combination of machine learning techniques, employing a graph kernel, Gaussian process regression and clustered cross-validation. The aim was to find ligands of peroxisome-proliferator activated receptor gamma (PPAR-y). The receptors in the PPAR family belong to the steroid-thyroid-retinoid superfamily of nuclear receptors and act as transcription factors. They play a role in the regulation of lipid and glucose metabolism in vertebrates and are linked to various human processes and diseases. For this study, we used a dataset of 176 PPAR-y agonists published by Ruecker et al. ...
Friedrich, Lukas ; Cingolani, Gino ; Ko, Ying-Hui ; Iaselli, Mariaclara ; Miciaccia, Morena ; Perrone, Maria Grazia ; Neukirch, Konstantin ; Bobinger, Veronika ; Merk, Daniel ; Hofstetter, Robert Klaus ; Werz, Oliver ; Koeberle, Andreas ; Scilimati, Antonio ; Schneider, Gisbert
The repertoire of natural products offers tremendous opportunities for chemical biology and drug discovery. Natural product-inspired synthetic molecules represent an ecologically and economically sustainable alternative to the direct utilization of natural products. De novo design with machine intelligence bridges the gap between the worlds of bioactive natural products and synthetic molecules. On employing the compound Marinopyrrole A from marine Streptomyces as a design template, the algorithm constructs innovative small molecules that can be synthesized in three steps, following the computationally suggested synthesis route. Computational activity prediction reveals cyclooxygenase (COX) as a putative target of both Marinopyrrole A and the de novo designs. The molecular designs are experimentally confirmed as selective COX-1 inhibitors with nanomolar potency. X-ray structure analysis reveals the binding of the most selective compound to COX-1. This molecular design approach provides a blueprint for natural product-inspired hit and lead identification for drug discovery with machine intelligence.
Wienhard, Klaus ; Schneider, R. K. M. ; Ackermann, K. ; Bangert, Kurt ; Berg, Ulrich Emil Paul ; Stock, Reinhard
The 16O ( gamma ,p0) reaction has been studied with linearly polarized bremsstrahlung photons in and below the giant E1 resonance. The parity of the absorbed radiation was determined from the observed azimuthal asymmetry of the emitted protons. Combined with unpolarized measurements the polarized results determine the proton decay amplitudes of the M1 resonance at Ex=16.2 MeV in 16O. The shape of the unpolarized 16O ( gamma ,p3) angular distribution in the giant E1 resonance was derived from the measured analyzing power. NUCLEAR REACTIONS 16O( gamma ,p), E=15-25 MeV; measured analyzing power theta =90° linearly polarized bremsstrahlung; 16O dipole levels deduced pi ; 16.2 MeV 1+ resonance deduced p0 decay amplitudes; 16O GEDR deduced p3 angular distribution.
Wienhard, Klaus ; Ackermann, K. ; Bangert, Kurt ; Berg, Ulrich Emil Paul ; Bläsing, Carola ; Naatz, W. ; Ruckelshausen, A. ; Rück, D. ; Schneider, R. K. M. ; Stock, Reinhard
The parities of eleven J=1 levels in 208Pb were determined by nuclear resonance fluorescence scattering of linearly polarized photons. A new 1+ level at Ex=5.846 MeV with Gamma 02 / Gamma =1.2±0.4 eV was found. This level can probably be identified with the theoretically predicted isoscalar 1+ state in 208Pb. All other bound dipole states below 7 MeV with Gamma 02 / Gamma >1.5 eV have negative parity. The 1- assignment to the 4.842-MeV level is of special significance because of previous conflicting results about its parity.
Worm, Margitta ; Zidane, Miriam Theresa Charlotte ; Eisert, Lisa ; Fischer-Betz, Rebecca ; Foeldvari, Ivan ; Günther, Claudia ; Iking-Konert, Christof ; Kreuter, Alexander ; Müller-Ladner, Ulf ; Nast, Alexander ; Ochsendorf, Falk ; Schneider, Matthias ; Sticherling, Michael ; Tenbrock, Klaus ; Wenzel, Jörg ; Kuhn, Annegret
Worm, Margitta ; Zidane, Miriam Theresa Charlotte ; Eisert, Lisa ; Fischer-Betz, Rebecca ; Foeldvari, Ivan ; Günther, Claudia ; Iking-Konert, Christof ; Kreuter, Alexander ; Müller-Ladner, Ulf ; Nast, Alexander ; Ochsendorf, Falk ; Schneider, Matthias ; Sticherling, Michael ; Tenbrock, Klaus ; Wenzel, Jörg ; Kuhn, Annegret
Hiß, Jan Alexander ; Przyborski, Jude Marek ; Schwarte, Florian ; Lingelbach, Klaus ; Schneider, Gisbert
We performed a bioinformatical analysis of protein export elements (PEXEL) in the putative proteome of the malaria parasite Plasmodium falciparum. A protein family-specific conservation of physicochemical residue profiles was found for PEXEL-flanking sequence regions. We demonstrate that the family members can be clustered based on the flanking regions only and display characteristic hydrophobicity patterns. This raises the possibility that the flanking regions may contain additional information for a family-specific role of PEXEL. We further show that signal peptide cleavage results in a positional alignment of PEXEL from both proteins with, and without, a signal peptide.
Grimm, Oliver ; Weber, Heike ; Kittel-Schneider, Sarah ; Kranz, Thorsten Manfred ; Jacob, Christian P. ; Lesch, Klaus-Peter J. ; Reif, Andreas
While impulsivity is a basic feature of attention-deficit / hyperactivity disorder (ADHD), no study explored the effect of different components of the Impulsiveness (Imp) and Venturesomeness (Vent) scale (IV7) on psychiatric comorbidities and an ADHD polygenic risk score (PRS). We used the IV7 self-report scale in an adult ADHD sample of 903 patients, 70% suffering from additional comorbid disorders, and in a subsample of 435 genotyped patients. Venturesomeness, unlike immediate Impulsivity, is not specific to ADHD. We consequently analyzed the influence of Imp and Vent also in the context of a PRS on psychiatric comorbidities of ADHD. Vent shows a distinctly different distribution of comorbidities, e.g., less anxiety and depression. PRS showed no effect on different ADHD comorbidities, but correlated with childhood hyperactivity. In a complementary analysis using principal component analysis with Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition ADHD criteria, revised NEO Personality Inventory, Imp, Vent, and PRS, we identified three ADHD subtypes. These are an impulsive–neurotic type, an adventurous–hyperactive type with a stronger genetic component, and an anxious–inattentive type. Our study thus suggests the importance of adventurousness and the differential consideration of impulsivity in ADHD. The genetic risk is distributed differently between these subtypes, which underlines the importance of clinically motivated subtyping. Impulsivity subtyping might give insights into the organization of comorbid disorders in ADHD and different genetic background.
Schneider, Helga ; Wang, Hongyan ; Raab, Monika ; Valk, Elke ; Smith, Xin ; Lovatt, Matt ; Wu, Zhonglin ; Maqueira-Iglesias, Braudel ; Strebhardt, Klaus ; Rudd, Christopher E.
While the adaptor SKAP-55 mediates LFA-1 adhesion on T-cells, it is not known whether the adaptor regulates other aspects of signaling. SKAP-55 could potentially act as a node to coordinate the modulation of adhesion with downstream signaling. In this regard, the GTPase p21ras and the extracellular signal-regulated kinase (ERK) pathway play central roles in T-cell function. In this study, we report that SKAP-55 has opposing effects on adhesion and the activation of the p21ras -ERK pathway in T-cells. SKAP-55 deficient primary T-cells showed a defect in LFA-1 adhesion concurrent with the hyper-activation of the ERK pathway relative to wild-type cells. RNAi knock down (KD) of SKAP-55 in T-cell lines also showed an increase in p21ras activation, while over-expression of SKAP-55 inhibited activation of ERK and its transcriptional target ELK. Three observations implicated the p21ras activating exchange factor RasGRP1 in the process. Firstly, SKAP-55 bound to RasGRP1 via its C-terminus, while secondly, the loss of binding abrogated SKAP-55 inhibition of ERK and ELK activation. Thirdly, SKAP-55−/− primary T-cells showed an increased presence of RasGRP1 in the trans-Golgi network (TGN) following TCR activation, the site where p21ras becomes activated. Our findings indicate that SKAP-55 has a dual role in regulating p21ras-ERK pathway via RasGRP1, as a possible mechanism to restrict activation during T-cell adhesion.