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Calculation of substructural analysis weights using a genetic algorithm.
Holliday, John D; Sani, Nor; Willett, Peter.
Affiliation
  • Holliday JD; Information School, University of Sheffield , 211 Portobello Street, Sheffield S1 4DP, United Kingdom.
J Chem Inf Model ; 55(2): 214-21, 2015 Feb 23.
Article in En | MEDLINE | ID: mdl-25615712
ABSTRACT
This work describes a genetic algorithm for the calculation of substructural analysis for use in ligand-based virtual screening. The algorithm is simple in concept and effective in operation, with simulated virtual screening experiments using the MDDR and WOMBAT data sets showing it to be superior to substructural analysis weights based on a naive Bayesian classifier.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Algorithms / High-Throughput Screening Assays / Genetics Type of study: Prognostic_studies Language: En Journal: J Chem Inf Model Year: 2015 Document type: Article
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Algorithms / High-Throughput Screening Assays / Genetics Type of study: Prognostic_studies Language: En Journal: J Chem Inf Model Year: 2015 Document type: Article