By Gould R.F. (ed.)
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Additional info for Contact Angle, Wettability, and Adhesion
Raymond, J. W. and Willett, P. (2002) Maximum common subgraph isomorphism algorithms for the matching of chemical structures. J. -Aided Mol. Design 16, 521–533. 27. Mason, J. , Menard, P. , Cheney, D. , and 27 Labaudiniere, R. F. (1999) New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. J. Med. Chem. 42, 3251–3264. 28.
An alternative approach that combines conformational searching with similarity-based structure alignment perhaps holds more promise in terms of speeding up the process of aligning conformationally flexible molecules. In contrast to the rigid alignment process where one molecule is held fixed (reference molecule) and one is allowed to move rigidly (adapting molecule), here both molecules are treated on an equal footing and are allowed to move and conformationally flex. In the approach of Blinn et al.
36. Johnson, M. (1985) Relating metrics, lines, and variables defined on graphs to problems in medicinal chemistry.
Contact Angle, Wettability, and Adhesion by Gould R.F. (ed.)