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  • 1
    Electronic Resource
    Electronic Resource
    PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 13-32 
    Details
    ISSN: 1573-4951
    Keywords: Drug design ; De novo design ; Enzyme inhibitors ; Graph theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary An approach to de novo molecular design, PRO_LIGAND, has been developed that, in the environment of a large, integrated molecular design and simulation system, provides a unified framework for the generation of novel molecules which are either similar or complementary to a specified target. The approach is based on a methodology that has proved to be effective in other studies-placing molecular fragments upon target interaction sites-but incorporates many novel features such as the use of a rapid graph-theoretical algorithm for fragment placing, a generalised driver for structure generation which offers a large variety of fragment assembly strategies to the user and the pre-screening of library fragments. After a detailed description of the relevant modules of the package, PRO_LIGAND's efficacy in aiding rational drug design is demonstrated by its ability to design mimics of methotrexate and potential inhibitors for dihydrofolate reductase and HIV-1 protease.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00117275
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  • 2
    Electronic Resource
    Electronic Resource
    PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement (1995)
    Springer
    Journal of computer aided molecular design 9 (1995), S. 139-148 
    Details
    ISSN: 1573-4951
    Keywords: Drug design ; De novo design ; Genetic algorithms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Recently, the development of computer programs which permit the de novo design of molecular structures satisfying a set of steric and chemical constraints has become a burgeoning area of research and many operational systems have been reported in the literature. Experience with PRO_LIGAND—the de novo design methodology embodied in our in-house molecular design and simulation system PRO-METHEUS—has suggested that the addition of a genetic algorithm (GA) structure refinement procedure can ‘add value’ to an already useful tool. Starting with the set of designed molecules as an initial population, the GA can combine features from both high- and low-scoring structures and, over a number of generations, produce individuals of better score than any of the starting structures. This paper describes how we have implemented such a procedure and demonstrates its efficacy in improving two sets of molecules generated by different de novo design projects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00124404
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  • 3
    Electronic Resource
    Electronic Resource
    Evolutionary algorithms in computer-aided molecular design (1996)
    Springer
    Journal of computer aided molecular design 10 (1996), S. 337-358 
    Details
    ISSN: 1573-4951
    Keywords: Genetic algorithms ; Evolutionary programming ; Evolution strategies ; Drug design ; Molecular modelling ; Protein folding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary In recent years, search and optimisation algorithms inspired by evolutionary processes have been applied with marked success to a wide variety of problems in diverse fields of study. In this review, we survey the growing application of these ‘evolutionary algorithms’ in one such area: computer-aided molecular design. In the course of the review, we seek to summarise the work to date and to indicate where evolutionary algorithms have met with success and where they have not fared so well. In addition to this, we also attempt to discern some future trends in both the basic research concerning these algorithms and their application to the elucidation, design and modelling of chemical and biochemical structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00124503
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  • 4
    Electronic Resource
    Electronic Resource
    Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits (1996)
    Springer
    Journal of computer aided molecular design 10 (1996), S. 397-416 
    Details
    ISSN: 1573-4951
    Keywords: Drug design ; Lead generation ; Thrombin inhibitors ; Scoring function
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Two new computational tools, PRO_PHARMEX and PRO_SCOPE, for use in active-site-directed searching of 3D databases are described. PRO_PHARMEX is a flexible, graphics-based program facilitating the extraction of pharmacophores from the active site of a target macromolecule. These pharmacophores can then be used to search a variety of databases for novel lead compounds. Such searches can often generate many ‘hits’ of varying quality. To aid the user in setting priorities for purchase, synthesis or testing, PRO_SCOPE can be used to dock molecules rapidly back into the active site and to assign them a score using an empirical scoring function correlated to the free energy of binding. To illustrate how these tools can add value to existing 3D database software, their use in the design of novel thrombin inhibitors is described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00124472
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  • 5
    Electronic Resource
    Electronic Resource
    Continuous flow fast atom bombardment liquid chromatography/mass spectrometry: Studies involving conventional bore liquid chromatography with simultaneous ultraviolet detection (1988)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 15 (1988), S. 179-182 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A conventional bore liquid chromatograph has been interfaced to quadrupole and magnetic sector mass spectrometers configured for fast atom bombardment ionization via a continuous flow FAB probe. It is shown that post-column addition of FAB matrix and in-line ultraviolet detection facilities do not significantly compromise chromatographic integrity and that high quality mass spectra are obtainable from such FAB LC/MS studies.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200150310
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  • 6
    Electronic Resource
    Electronic Resource
    A comparison of the immunogenicity of a pair of enantiomeric proteins (1993)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 16 (1993), S. 306-308 
    Details
    ISSN: 0887-3585
    Keywords: rubredoxin ; lgG antibody ; lgM antibody ; immunogen ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: The immunogenicity of a folded, all D-amino acid protein- rubredoxin, has been compared with that for the corresponding L-protein enantiomer. Following multiple administrations with alum adjuvant, the L-protein induced a strong, specific lgG antibody response, whereas the D-protein did not. This relative lack of responsiveness to the D-protein cannot be attributed to rapid excretion, since it is retained at least 4 times longer than the natural L-protein. These observations provide the first direct evidence that a folded D-amino acid protein has low immunogenicity and is long lived in vivo. Proteins with such properties may be useful as molecular platforms in a variety of chemical and pharmaco-logical applications. © 1993 Wiley-Liss, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prot.340160309
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  • 7
    Electronic Resource
    Electronic Resource
    Flexible docking using tabu search and an empirical estimate of binding affinity (1998)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 33 (1998), S. 367-382 
    Details
    ISSN: 0887-3585
    Keywords: ligand-protein docking ; molecular recognition ; tabu search ; empirical scoring function ; binding affinity prediction ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: This article describes the implementation of a new docking approach. The method uses a Tabu search methodology to dock flexibly ligand molecules into rigid receptor structures. It uses an empirical objective function with a small number of physically based terms derived from fitting experimental binding affinities for crystallographic complexes. This means that docking energies produced by the searching algorithm provide direct estimates of the binding affinities of the ligands. The method has been tested on 50 ligand-receptor complexes for which the experimental binding affinity and binding geometry are known. All water molecules are removed from the structures and ligand molecules are minimized in vacuo before docking. The lowest energy geometry produced by the docking protocol is within 1.5 Å root-mean square of the experimental binding mode for 86% of the complexes. The lowest energies produced by the docking are in fair agreement with the known free energies of binding for the ligands. Proteins 33:367-382, 1998. © 1998 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 8
    Electronic Resource
    Electronic Resource
    Detection of residues of chloramphenicol in crude extracts of fish and milk by tandem mass spectrometry (1989)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 18 (1989), S. 5-11 
    Details
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The collision-induced dissociation mass spectrum, observed with a hybrid tandem instrument, of the ammonia chemical ionization protonated molecular ion of chloramphenicol was used for the detection of residues of the drug in biological samples. The extracted oil from fish was subjected to a rapid clean-up on a pre-packed silica gel cartridge prior to non-chromatographic tandem mass spectral analysis. Fat extracted from milk was analysed directly by on-line combined high-performance liquid chromatography/tandem mass spectrometry with rapid elution of chloramphenicol. Identification was on the basis of agreement of the daughter ion spectra obtained from sample extracts with that of the chloramphenicol standard. Detection was unambiguous at 0.5 mg kg-1. The sensitivity advantage normally expected with multiple reaction monitoring was not achieved owing to the effect of neutral noise phenomena.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200180103
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  • 9
    Electronic Resource
    Electronic Resource
    Unsaturated polyoxalates: Synthesis and mass spectral study of their thermal behavior (1990)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 28 (1990), S. 1361-1376 
    Details
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The thermal decomposition of a series of four saturated and unsaturated C4 polyoxalates shows competing modes of depolymerization, fragmentation to polyenes and CO2, and crosslinking. These decompositions, which were studied by DSC and TGA, and intensively by EI- and CI-MS, could be rationalized in terms of the structure of the alcohol portions of the polyesters. The polymers were synthesized by ester interchange, which gave materials with DP values of 5-32.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1990.080280605
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  • 10
    Electronic Resource
    Electronic Resource
    Water-Soluble imide-amide copolymers. III. Preparation and characterization of poly (acrylamide-co-N,N-diallylaniline) and poly (acrylamide-co-sodium N,N-diallylsulfanilate)Presented at the 72nd Canadian Chemical Conference, Victoria, British Columbia, June 4-8, 1989.Dedicated to the memory of W. M. Leung (1990)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 28 (1990), S. 2983-2996 
    Details
    ISSN: 0887-624X
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: N,N-diallylaniline monomer was prepared in good yields, for use in preparation of homopolymer and for copolymerization with acrylamide. Functionalized N,N-diallylaniline monomer, as sodium N,N-diallylsulfanilate, was also prepared in good yields for copolymerization with acrylamide. Both monomers were fully characterized by elemental analysis, IR, and NMR. Poly (N,N-diallylaniline) was obtained by polymerization of a strongly acidic aqueous solution of N,N-diallylaniline initiated with hydrogen peroxide. Spectroscopic data from this homopolymer was used to facilitate spectral assignments of the new copolymers. Copolymers of acrylamide with N,N-diallylamine were prepared at monomer feed ratios of 10, 20, and 30 mol % amine and gave 3.5, 7.4, and 8.9 mol % incorporation, respectively. Similar diallyl monomer incorporation rates were obtained for the copolymerization of sodium N,N-diallylsulfanilate with acrylamide. With 10, 30, and 50 mol % of the sodium salt relative to acrylamide, 3.9, 8.4, and 19.2 mol % incorporation of the diallyl monomer was obtained.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pola.1990.080281108
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