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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    ISSN: 1573-9023
    Keywords: docking ; hydrogen bonds ; scoring ; virtual screening
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A modification of the hydrogen bond score in the docking program FlexX is presented. Hydrogen bonds formed in inaccessible regions of protein cavities thereby gain larger weight than others formed at the protein surface. The modified scoring function is tested with thrombin as a target. Secondly, a recently published knowledge-based scoring function is comparedto the FlexX scoring function in several database ranking experiments.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    ISSN: 1573-4951
    Keywords: de novo design ; diversity ; docking ; genetic algorithm ; peptide mimetic ; pharmacophore ; similarity ; thrombin ; virtual screening
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An evolutionary algorithm was developed for fragment-based de novo design of molecules (TOPAS, TOPology-Assigning System). This stochastic method aims at generating a novel molecular structure mimicking a template structure. A set of ∼25,000 fragment structures serves as the building block supply, which were obtained by a straightforward fragmentation procedure applied to 36,000 known drugs. Eleven reaction schemes were implemented for both fragmentation and building block assembly. This combination of drug-derived building blocks and a restricted set of reaction schemes proved to be a key for the automatic development of novel, synthetically tractable structures. In a cyclic optimization process, molecular architectures were generated from a parent structure by virtual synthesis, and the best structure of a generation was selected as the parent for the subsequent TOPAS cycle. Similarity measures were used to define `fitness', based on 2D-structural similarity or topological pharmacophore distance between the template molecule and the variants. The concept of varying library `diversity' during a design process was consequently implemented by using adaptive variant distributions. The efficiency of the design algorithm was demonstrated for the de novo construction of potential thrombin inhibitors mimicking peptide and non-peptide template structures.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    ISSN: 0570-0833
    Keywords: conformation analysis ; hydrogen bonds ; peptidomimetics ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 869-876 
    ISSN: 0947-6539
    Keywords: ab initio calculations ; silaguanidinium cations ; silylium cations ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantium mechanical calculations at the MP2/6-31 G(d) level are reported for the silaguanidinium cation Si(NH2)3+ (1) and derivatives thereof. The equilibrium structure 1a has D3 symmetry with planar amino groups rotated out of the SiN3 plane by 19.60. The Si-N bond length of 1 a (1.658 Å) is intermediate between a single and a double bond. Isodesmic reactions show that the stabilization of the silylium cation 1 a by the amino groups (63.5 kcal mol-1) is about 40% of the resonance stabilization of the guanidinium cation (159.3 kcal mol-1), but 1 a is clearly better stabilized than alkyl-substituted silylium cations. The electronic stabilization of 1 a by the amino groups is also made obvious by the calculated complexation energy with one molecule of water. The calculated stabilization through complexation of water at HF/6- 31 G(d) is markedly lower for Si(NH2)3-(H2O)+ (6) (28.8 kcal mol-1) than for SiMe3(H2O)+ (40.6 kcal mol-1). The tris(dimethylamino) silylium cation Si(N-Me2)3+ (8) is even more stable than 1 a. The complexation energy of Si(NMe2)3-(H2O)+ (10) is only 17.3 kcal mol-1. IGLO calculations of the 29Si N M R chemical shifts predict that 1 a and 8 should not show the same extremely low shielding that is calculated for alkyl-sub-stituted silylium ions. The calculated 29Si resonances for 8 are in reasonable agreement with the experimental N M R spectrum of (Me2N)3 SiB(C6F5)4. AM 1 calculations predict that the substituted tripyrrolidino silylium cation 12 would be an even better candidate for a stable tricoordinate silylium cation in condensed phases. One of the pyrrolidine rings of 12 has tert-butyl groups in the 2 and 5 positions, which serve as a steric fence around the silicon atom.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1997 (1997), S. 1757-1764 
    ISSN: 0947-3440
    Keywords: Conformational analysis ; Force field calculations ; MM3 ; Polyketide natural products ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 2,4-Dimethylpentane (1) is a typical biconformational backbone segment. When one methyl group in 1 is replaced by a sp2 bound residue (vinyl, formyl, phenyl), as in compounds 3-6, a small preference for conformer 2b ensues, in which the sp2 bound group resides in the sterically more hindered position. Oxygen substituents in the 3-position do not change this conformational preference, but in concert with bulkier sp2-hybridized groups in the 2-position, a preference for the 2a backbone conformation may be induced, in which the sp2-hybridized group is in the less sterically hindered end-of-chain position, cf. compounds 20 and 23.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 109 (1997), S. 1805-1807 
    ISSN: 0044-8249
    Keywords: Konformationsanalyse ; Peptidmimetica ; Wasserstoffbrücken ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 109 (1997), S. 2308-2311 
    ISSN: 0044-8249
    Keywords: Ab-initio-Rechnungen ; Carbonylverbindungen ; C-C-Verknüpfungen ; Reaktionsmechanismen ; Titan ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    ISSN: 0570-0833
    Keywords: ab initio calculations ; carbonyl compounds ; C—C coupling ; reaction mechanisms ; titanium ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Reactions with Indole Derivatives, XXXThe Stereoselective and Stereospecific Total Synthesis of Geissoschizine IsomersThe exocyclic, Z-configurated double bond of 19,20-isogeissoschizine (4a) can be introduced via a stereoselective and stereospecific Claisen rearrangement. The configuration of the products is proven by correlation to natural products.
    Notes: Über eine stereoselektive und stereospezifische Claisen-Umlagerung kann die exocyclische, Z-konfigurierte Doppelbindung des 19,20-Isogeissoschizins (4a) eingeführt werden. Die Konfiguration der Produkte ließ sich durch Korrelation mit Naturstoffen beweisen.
    Type of Medium: Electronic Resource
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  • 10
    facet.materialart.
    Unknown
    Düsseldorf: Hans-Böckler-Stiftung
    Publication Date: 2018-02-28
    Description: - Durch die Richtlinie 2014/56/EU und die Verordnung 537/2014 wird die gesetzliche Abschlussprufung in den EU-Mitgliedsstaaten ab Juni 2016 in Teilen neu geregelt. - Für "Unternehmen von offentlichem Interesse" (u. a. börsennotierte Gesellschaften) werden durch die neue Verordnung verscharfte Sonderregeln zur Abschlussprufung eingefuhrt. - Aus Sicht deutscher Aufsichtsrate sind hierbei insbesondere die neu eingefuhrte Pflicht zur regelmäßigen "externen Rotation" der Prüfungsgesellschaft sowie zur offentlichen Ausschreibung des Prüfungsauftrags und detaillierte Verbote und Genehmigungsvorbehalte von Nicht-Prüfungsleistungen von Bedeutung. - Einzelne Details u. a. zum Verbot bestimmter Nicht-Prufungsleistungen muss der deutsche Gesetzgeber noch im Rahmen eines Umsetzungsgesetzes regeln.
    Keywords: ddc:330
    Language: German
    Type: doc-type:report
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