Quantitative Structure-Activity Relationships in Drug-Design
If it is our goal to make structure-activity relationships quantitative, then it necessarily follows that we must strive to obtain the most significant measures of both the perturbation--i.e., the action observed in the biological system--and the changes in structure in the chemicals which bring them about. There certainly is no unanimous agreement in an ‘ideal’ means of recording either perturbation or structural change, and if we introduce the further requirement that such measurements should be suitable to computer storage and manipulation, an even smaller fraction of today’s flood of data manages to qualify.
KeywordsIndicator Variable Fragment Code Molecular Orbital Theory Hydrophobic Bonding Unanimous Agreement
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