1. Quantitative approach to biochemical structure-activity relationships
2. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
3. Two exceptions to this generalization are “3D database searching”, applicable to collections of specific compounds containing no more than 106structures (a good leading reference is Wang, T.; Zhou, J.J. Chem. Inf.Comput. Sci.1998,38, 71−77), and “de novo design”, generation of (often synthetically challenging) structures under constraints, usually to fit well into an experimentally determined structure of a receptor cavity (Rotstein, S. H.; Murcko, M. A. GroupBuild: a fragment-based method for de novo drug design.J. Med. Chem.1993,36, 1700; DeWitte, R. S.; Shaknovich, E. I. SMoG: de novo design method based on simple, fast, and accurate free energy estimates. 1. Methodology and supporting evidence.J. Am. Chem.Soc.1996,118, 11733−11737.).