Algorithmic Strategies in Combinatorial Chemistry

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Combinatorial Chemistry is a powerful new technology in drug design and molecular recognition. It is a wet-laboratory methodology aimed at ``massively parallel'' screening of chemical compounds for the discovery of compounds that have a certain biological activity. The power of the method comes from the interaction between experimental design and computational modeling. Principles of ``rational'' drug design are used in the construction of combinatorial libraries to speed up the discovery of lead compounds with the desired biological activity. This paper presents algorithms, software development and computational complexity analysis for problems arising in the design of combinatorial libraries for drug discovery. ... continued below

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10 p.

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GOLDMAN,DEBORAH; ISTRAIL,SORIN; LANCIA,GIUSEPPE; PICCOLBONI,ANTONIO & WALENZ,BRIAN August 1, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA
    Place of Publication: Albuquerque, New Mexico

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Description

Combinatorial Chemistry is a powerful new technology in drug design and molecular recognition. It is a wet-laboratory methodology aimed at ``massively parallel'' screening of chemical compounds for the discovery of compounds that have a certain biological activity. The power of the method comes from the interaction between experimental design and computational modeling. Principles of ``rational'' drug design are used in the construction of combinatorial libraries to speed up the discovery of lead compounds with the desired biological activity. This paper presents algorithms, software development and computational complexity analysis for problems arising in the design of combinatorial libraries for drug discovery. The authors provide exact polynomial time algorithms and intractability results for several Inverse Problems-formulated as (chemical) graph reconstruction problems-related to the design of combinatorial libraries. These are the first rigorous algorithmic results in the literature. The authors also present results provided by the combinatorial chemistry software package OCOTILLO for combinatorial peptide design using real data libraries. The package provides exact solutions for general inverse problems based on shortest-path topological indices. The results are superior both in accuracy and computing time to the best software reports published in the literature. For 5-peptoid design, the computation is rigorously reduced to an exhaustive search of about 2% of the search space; the exact solutions are found in a few minutes.

Physical Description

10 p.

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OSTI as DE00761850

Medium: P; Size: 10 pages

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  • Symposium On Discrete Algorithms (SODA), San Francisco, CA (US), 01/09/2000--01/11/2000

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  • Report No.: SAND2000-1991C
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 761850
  • Archival Resource Key: ark:/67531/metadc716454

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  • August 1, 2000

Added to The UNT Digital Library

  • Sept. 29, 2015, 5:31 a.m.

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  • April 6, 2017, 6:39 p.m.

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GOLDMAN,DEBORAH; ISTRAIL,SORIN; LANCIA,GIUSEPPE; PICCOLBONI,ANTONIO & WALENZ,BRIAN. Algorithmic Strategies in Combinatorial Chemistry, article, August 1, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc716454/: accessed October 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.