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A self-organizing algorithm for molecular alignment and pharmacophore development
2008
Journal of Computational Chemistry
We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Proximity Embedding (SPE). Current flexible molecular alignment methods either start from a single low-energy structure for each molecule and tweak bonds or torsion angles, or choose from multiple conformations of each molecule. Methods that generate structures and align them iteratively (e.g., genetic algorithms) are often slow.
doi:10.1002/jcc.20854
pmid:17999384
fatcat:noqsyguw3bcrdm5surk65vgw3e