e-molecular shapes and properties.

A J M Carpy; N Marchand-Geneste

doi:10.1080/10629360310001623926

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e-molecular shapes and properties.

A J M Carpy·N Marchand-Geneste

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Abstract

Due to recent computer technology advances, shape analysis has gained importance in all domains. In drug design and proteomics, molecular surfaces (van der Waals surface, solvent accessible surface, solvent excluded surface, polar surface area, electron density surface, separating surface, etc.), buried surfaces (gap, cleft, cavity, etc.) as well as shape properties of these surfaces, can be easily computed and visualized via the Internet. Freely available resources from the Internet for academic use, are reviewed.

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Computer Simulation Drug Design Internet Models, Molecular Quantitative Structure-Activity Relationship Software Journal Article Review

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A J M Carpy, N Marchand-Geneste. e-molecular shapes and properties.. https://doi.org/10.1080/10629360310001623926

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