scientific article; zbMATH DE number 1531959

MaRDI QIDQ4514005zbMATH OpenFDO

Authors Dexuan Xie, Tamar Schlick

Publication date 27 February 2001

zbMATH Keywords

chemical databaseclustering analysisdrug designoptimizationSVDTNPACKvisualizing

Mathematics Subject Classification ID

Numerical optimization and variational techniques (65K10) Computational methods for problems pertaining to biology (92-08) Biochemistry, molecular biology (92C40)

Recommendations

• Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases
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• Logic versus Approximation
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Cited in

(4)

• Some dimension problems in molecular databases
• Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases
• Convergence analysis of truncated incomplete Hessian Newton minimization method and application in biomolecular potential energy minimization
• Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces

Describes a project that uses

Uses Software

• TNPACK

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