Descriptor-free molecular discovery in large libraries by adaptive substituent reordering

Bioorganic and Medicinal Chemistry Letters

Volumn 18, Issue 22, 2008, Pages 5967-5970

  McAllister, Scott R ^a   Feng, Xiao Jiang ^b   DiMaggio Jr , Peter A ^a   Floudas, Christodoulos A ^a   Rabinowitz, Joshua D ^b   Rabitz, Herschel ^b  

^a Princeton University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

Combinatorial library; Global optimization; Iterative operation; Molecular discovery; QSAR; Substituent reordering

Indexed keywords

FUNCTIONAL GROUP;

ARTICLE; COMBINATORIAL LIBRARY; MOLECULAR LIBRARY; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TECHNIQUE;

ALGORITHMS; COMBINATORIAL CHEMISTRY TECHNIQUES; DRUG DESIGN; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 55249127025     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2008.09.068     Document Type: Article

References (12)

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12. The compounds in the library are proprietary to Pfizer Inc. The data was provided to the authors in an encoded form with each compound labeled by two integers, representing the functional groups at the two substitution sites, respectively. The fact that the specific molecules involved (both drugs and targets) were not revealed by Pfizer enables (a) an unbiased evaluation of the reordering technique and (b) an excellent demonstration of the capabilities of the method.