Elucidating Molecular Overlays from Pairwise Alignments Using a Genetic Algorithm


Inferring the relative bioactive poses between active molecules is a common problem in drug discovery. The use of rapid pairwise alignment algorithms in conjunction with rigid conformer libraries has become a prevalent approach to this problem. These programs can be easily used to compare two molecules or suggest alternatives to a single known active… (More)
DOI: 10.1021/ci900109n


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