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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 9 (1995), S. 457-462 
    ISSN: 1573-4951
    Schlagwort(e): De novo drug design ; Molecular electrostatic potential ; Molecular complementarity ; Molecular similarity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The fragment placement method has been successfully extended to the problem of envelope-directed design. The atom assignment paradigm was based on molecular similarity between two molecular structures. A composite supersurface is defined to form the surface onto which the molecular fields are projected. The assignment process is then determined by using molecular similarity in the objective function to be optimized. In principle, this procedure is closely similar to that outlined in the previous paper for site-directed design. The rationale has been extensively tested on two benzodiazepine antagonists believed to bind to the same site.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 9 (1995), S. 351-358 
    ISSN: 1573-4951
    Schlagwort(e): De novo drug design ; Molecular electrostatic potential ; Molecular graphs ; Molecular similarity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary If atom assignment onto 3D molecular graphs is to be optimized, an efficient scheme for placement must be developed. The strategy adopted in this paper is to analyze the molecular graphs in terms of cyclical and non-cyclical nodes; the latter are further divided into terminal and non-terminal nodes. Molecular fragments, from a fragments database, are described in a similar way. A canonical numbering scheme for the fragments and the local subgraph of the molecular graph enables fragments to be placed efficiently onto the molecular graph. Further optimization is achieved by placing similar fragments into bins using a hashing scheme based on the canonical numbering. The graph perception algorithm is illustrated in detail.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 9 (1995), S. 341-350 
    ISSN: 1573-4951
    Schlagwort(e): De novo drug design ; Molecular electrostatic potential ; Molecular complementarity ; Molecular similarity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary This paper is the first of a series which examines the problems of atom assignment in automated de novo drug design. In subsequent papers, a combinatoric optimization method for fragment placement onto 3D molecular graphs is provided. Molecules are built from molecular graphs by placing fragments onto the graph. Here we examine the transferability of atomic residual charge, by fragment placement, with respect to the electrostatic potential. This transferability has been tested on 478 molecular structures extracted from the Cambridge Structural Database. The correlation found between the electrostatic potential computed from composite fragments and that computed for the whole molecule was encouraging, except for extended conjugated systems.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 9 (1995), S. 448-456 
    ISSN: 1573-4951
    Schlagwort(e): De novo drug design ; Molecular electrostatic potential ; Molecular complementarity ; Molecular similarity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Three previous papers in this series have outlined an optimization method for atom assignment in drug design using fragment placement. In this paper the procedure is rigorously tested on a selection of five ligand-protein co-crystals. The algorithm is presented with the molecular graph of the ligand, and the electrostatic/hydrophobic potential of the site, with the aim of creating a placement on the molecular graph which is as electrostatically complementary or hydrophobically similar to the site as possible. Various designer options were tested, including, where appropriate, hydrogen bonding and a restricted number of halogens. In most cases, the placement obtained was at least as good as the native ligand, if not significantly better.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Springer
    Journal of computer aided molecular design 9 (1995), S. 359-372 
    ISSN: 1573-4951
    Schlagwort(e): De novo drug design ; Simulated annealing ; Molecular graphs ; Molecular electrostatic potential ; Molecular complementarity ; Molecular similarity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Atom assignment onto 3D molecular graphs is a combinatoric problem in discrete space. If atoms are to be placed efficiently on molecular graphs produced in drug binding sites, the assignment must be optimized. An algorithm, based on simulated annealing, is presented for efficient optimization of fragment placement. Extensive tests of the method have been performed on five ligands taken from the Protein Data Bank. The algorithm is presented with the ligand graph and the electrostatic potential as input. Self placement of molecular fragments was monitored as an objective test. A hydrogen-bond option was also included, to enable the user to highlight specific needs. The algorithm performed well in the optimization, with successful replications. In some cases, a modification was necessary to reduce the tendency to give multiple halogenated structures. This optimization procedure should prove useful for automated de novo drug design.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 32 (1994), S. 2099-2110 
    ISSN: 0887-624X
    Schlagwort(e): polylactide ; macromonomer ; ring-opening polymerization ; graft copolymers ; amphiphilic gel ; biocompatible ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The functional aluminum alkoxide, Et2Al—O—(CH2)2—O-C(O)—C(CH3)=CH2, is a very effective initiator for the (D,L)-lactide (LA) polymerization in toluene at 707deg;C. The coordination-insertion type of polymerization is living and exclusively yields linear P (D,L)-lactide macromonomers of a predictable molecular weight and a narrow molecular weight distribution. IR and 1H-NMR studies show that the methacryloyl group of the initiator is selectively and quantitatively attached to one chain end, whereas the second extremity is systematically a hydroxyl function resulting from the hydrolysis of the living growing site. α,ω-Dimethacryloyl-P(D,L)-lactides, i.e., α,ω-macromonomers, have also been successfully synthesized by the additional control of the termination step, i.e., by reaction of Al alkoxide end groups with methacryloyl chloride. α-Macromonomer and α,ω-macromonomer P(D,L)-lactides are easily free-radical copolymerized with 2-hydroxyethyl methacrylate (HEMA), resulting in a hydrophilic poly (HEMA) backbone grafted with hydrophobic P(D,L)-lactide subchains and a biodegradable amphiphilic network, respectively. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 34 (1996), S. 497-502 
    ISSN: 0887-624X
    Schlagwort(e): polylactides ; macromonomers ; ring-opening polymerization ; coordination-insertion ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: No abstract.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 31 (1993), S. 505-514 
    ISSN: 0887-624X
    Schlagwort(e): polylactide ; end-functionalization ; living polymerization ; kinetics ; mechanism ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Functional aluminum alkoxides, such as Et3-pAl(O—CH2—X)p, where p = 1,3 and X = a functional group, are very effective initiators for the (D, L)-lactide polymerization in toluene at 70°C. The coordination-insertion type of polymerization is living. Linear polyesters of a predictable molecular weight and a narrow molecular weight distribution are obtained within the period of time required for the total monomer conversion. The functional group (X) associated with the active alkoxy group of the initiator is selectively and quantitatively attached to one chain end, whereas the second end group is systematically a hydroxyl function resulting from the hydrolysis of the living growing site. Asymmetric telechelic polylactides are thus obtained in a perfectly controlled way. A kinetic study has shown that the polymerization is first order in both the monomer and initiator. © 1993 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Materialwissenschaft und Werkstofftechnik 29 (1998), S. 365-370 
    ISSN: 0933-5137
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Maschinenbau
    Notizen: The corrosion inhibition of mild steel by some naturally occuring substance was evaluated in absence and presence of 600 and 1200 mg H2S/l in 3% NaCl aqueous solution and pH of 3 and temperature of 25 °C. These naturally occurring substance included the water extracts, coumarines and fatty matters extracts of some Egyptian plants. These plants included:(1) Nigella Sativa (Family Ranunculacease) (Extract (1), 2) Coriandrum Sativum (Family Umbelliferea) (Extract II), 3) Ricinus communis (Family Euphorbiaceae) (Extract III). The galvanostatic anodic and cathodic polarization measurements were used for studying the corrosion behavior of mild steel and evaluation of the percentage inhibition of the undertesting extracts of these three plants and also preparation of fatty matters and coumarin fractions were mentioned.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 17 (1994), S. 549-552 
    ISSN: 0935-6304
    Schlagwort(e): GC/MS ; Crude oils ; Monoaromatic steroids ; Triaromatic steroids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Series of C-ring monoaromatic steroid hydrocarbons (C21, C22, C27 — C29) and triaromatic steroid hydrocarbons (C20, C21, C26 — C28) have been recognized in the aromatic hydrocarbon fraction of Alamein crude oil from the western desert, Egypt. Detection of these compounds were based on mass fragmentography of the key ions m/z 253 and m/z 231 and comparison of the mass spectra and relative retention times with literature data. The predominance of the C29 monoaromatic steroids and C28 triaromatic steroids provide further evidence for a land plant origin of Alamein oil. The results substantiate previous evidence of the occurrence of an aromatization process with increasing maturation and indicate a moderate maturity level for Alamein oil.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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