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Michael W. Deem - One of the best experts on this subject based on the ideXlab platform.

  • A Statistical Mechanical Approach to Combinatorial Chemistry
    arXiv: Statistical Mechanics, 2000
    Co-Authors: Michael W. Deem
    Abstract:

    An analogy between Combinatorial Chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of library redesign, or the use previous experiments to guide the design of new experiments, is introduced. For molecular evolution, examples of how to use ``biased'' Monte Carlo to search the protein sequence space are given. Chemical information, whether intuition, theoretical calculations, or database statistics, can be naturally incorporated as an a priori bias in the Monte Carlo approach to library design in Combinatorial Chemistry. In this sense, Combinatorial Chemistry can be viewed as an extension of traditional chemical synthesis.

  • Library design in Combinatorial Chemistry by Monte Carlo methods
    Physical Review E, 2000
    Co-Authors: M Falcioni, Michael W. Deem
    Abstract:

    Strategies for searching the space of variables in Combinatorial Chemistry experiments are presented, and a random energy model of Combinatorial Chemistry experiments is introduced. The search strategies, derived by analogy with the computer modeling technique of Monte Carlo, effectively search the variable space even in Combinatorial Chemistry experiments of modest size. Efficient implementations of the library design and redesign strategies are feasible with current experimental capabilities.Comment: 5 pages, 3 figure

Rafael Martínez-palou - One of the best experts on this subject based on the ideXlab platform.

  • Advances in Microwave-Assisted Combinatorial Chemistry Without Polymer-Supported Reagents
    Molecular Diversity, 2006
    Co-Authors: Rafael Martínez-palou
    Abstract:

    Combinatorial methodologies have dramatically changed the chemical research and discovery process, offering an unlimited source of new molecule entities to be screened for activity. The application of microwave irradiation in Combinatorial Chemistry and high-throughput synthesis has become increasingly popular. By taking advantage of this energy source, compound libraries for lead generation can be assembled in a fraction of time required by conventional thermal heating. This review focuses on the advances in developing synthetic methodologies in microwave without polymer-supported reagents suitable for Combinatorial Chemistry, including the advances in microwave-assisted fluorous synthesis technology.

Anthony W. Czarnik - One of the best experts on this subject based on the ideXlab platform.

  • Encoding strategies in Combinatorial Chemistry
    Proceedings of the National Academy of Sciences of the United States of America, 1997
    Co-Authors: Anthony W. Czarnik
    Abstract:

    To Pasteur’s famous dictum, “Chance favors the prepared mind,” could arguably be added the corollary, “As the number of chances increases, so increases the effect of favor.” It is nearly a truism that a great many important discoveries in Chemistry originated not from careful design, but from astute observations of unintended experiments. Suppose, then, that creativity were applied to the task of enormously increasing both the number of “chance” experiments possible and one’s confidence that a “success” would be observable? In essence, that is the philosophy behind the new field called Combinatorial Chemistry: Design a synthesis experiment that both leads to a large collection of new chemical substances (“molecular diversity”) and affords that collection in a format facilitating the selection of individual members possessing a given property of interest. This paper is organized on our German–American Frontiers of Science session on “Combinatorial Chemistry,” which was held on June 19, 1996, in Munich. The presenters were Michael Famulok of the Ludwig-Maximilians-Universitat, Jon Ellman of the University of California at Berkeley, and the author. J. Ellman has previously published a summary paper in the PNAS on “Combinatorial thinking in Chemistry and biology” (1), and so I will not repeat that topic. Instead, I found it of interest that each presenter’s Combinatorial Chemistry experiments embodied fundamentally different types of encoding strategies . Thus, this paper will summarize the proceedings as a vehicle highlighting the concept of encoding and surveying the merits of different encoding methods. A Combinatorial Chemistry or biology approach to discovery begins with a large collection …

  • a practical guide to Combinatorial Chemistry
    1997
    Co-Authors: Anthony W. Czarnik, Sheila Dewitt
    Abstract:

    1. Introduction: Combinatorial Chemistry Approaches the Next Millenium 2. Using Computational Tools to Analyze Molecular Diversity SOLID-PHASE STRATEGIES 3. Solid Phase Synthesis: Context 4. Synthesis Tools for Solid-Phase Synthesis 5. On-Resin Analysis in Combinatorial Chemistry 6. Deconvolution Tools for Solid-Phase Synthesis SOLUTION-PHASE STRATEGIES 7. Synthesis Tools for Solution-Phase Synthesis 8. Analytical Tools for Solution-Phase Synthesis 9. Deconvolution Tools in Solution-Phase Synthesis EQUIPMENT AND AUTOMATION 10. Equipment for the High Throughput Organic Synthesis of Chemical Libraries 11. Automated Approaches to Reaction Optimization 12. Application of Automated Parallel Synthesis INFORMATION MANAGEMENT AND BIOLOGICAL APPLICATIONS 13. Information Management 14. Screening of Combinatorial Libraries 15. Summary

  • Automated synthesis and Combinatorial Chemistry
    Current opinion in biotechnology, 1995
    Co-Authors: Sheila Dewitt, Anthony W. Czarnik
    Abstract:

    The advent of Combinatorial Chemistry for the high-throughput synthesis of compounds has driven the advancement of new and emerging technologies for synthetic Chemistry laboratories. Automated methods for reaction design, information management, chemical synthesis, compound analysis, and biological testing are necessary to realize the full potential of Combinatorial Chemistry efforts.

M Falcioni - One of the best experts on this subject based on the ideXlab platform.

  • Library design in Combinatorial Chemistry by Monte Carlo methods
    Physical Review E, 2000
    Co-Authors: M Falcioni, Michael W. Deem
    Abstract:

    Strategies for searching the space of variables in Combinatorial Chemistry experiments are presented, and a random energy model of Combinatorial Chemistry experiments is introduced. The search strategies, derived by analogy with the computer modeling technique of Monte Carlo, effectively search the variable space even in Combinatorial Chemistry experiments of modest size. Efficient implementations of the library design and redesign strategies are feasible with current experimental capabilities.Comment: 5 pages, 3 figure

  • Library design in Combinatorial Chemistry by Monte Carlo methods.
    Physical review. E Statistical physics plasmas fluids and related interdisciplinary topics, 2000
    Co-Authors: M Falcioni, M W Deem
    Abstract:

    Strategies for searching the space of variables in Combinatorial Chemistry experiments are presented, and a random energy model of Combinatorial Chemistry experiments is introduced. The search strategies, derived by analogy with the computer modeling technique of Monte Carlo, effectively search the variable space even in Combinatorial Chemistry experiments of only modest size. Efficient implementations of the library design and redesign strategies are feasible with current experimental capabilities.

L J Charles - One of the best experts on this subject based on the ideXlab platform.

  • Overview of Combinatorial Chemistry.
    Current protocols in pharmacology, 2001
    Co-Authors: S L Crooks, L J Charles
    Abstract:

    This unit provides an overview of Combinatorial Chemistry, including the design and construction of Combinatorial libraries for drug discovery. Strategies and resources for library synthesis are summarized, and examples of Combinatorial libraries are given. This unit provides an overview of Combinatorial Chemistry, including the design and construction of Combinatorial libraries fo.

  • Current Protocols in Pharmacology - Overview of Combinatorial Chemistry.
    Current Protocols in Pharmacology, 2000
    Co-Authors: S L Crooks, L J Charles
    Abstract:

    This unit provides an overview of Combinatorial Chemistry, including the design and construction of Combinatorial libraries for drug discovery. Strategies and resources for library synthesis are summarized, and examples of Combinatorial libraries are given. This unit provides an overview of Combinatorial Chemistry, including the design and construction of Combinatorial libraries fo.