A deterministic annealing approach to combinatorial library design for drug discovery

Research output: Contribution to journalConference article


In this paper we propose a new algorithm for the design of a lead generation library for the purpose of drug discovery. The algorithm is based on a modification of the deterministic annealing algorithm used for clustering and locational optimization problems. The algorithm addresses two key criteria namely, diversity and representativeness of compounds in the obtained library. Thus the time-intensive process of finding a lead compound for drug discovery can be accelerated using this technique of library design.

Original languageEnglish (US)
Article numberWeB13.4
Pages (from-to)979-984
Number of pages6
JournalProceedings of the American Control Conference
StatePublished - Sep 1 2005
Event2005 American Control Conference, ACC - Portland, OR, United States
Duration: Jun 8 2005Jun 10 2005


ASJC Scopus subject areas

  • Electrical and Electronic Engineering

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