Structure-based drug design

Abstract

With the ongoing progress in protein crystallography, rational approaches in drug design become more and more important. Several examples of the structure-based design of marketed drugs and drug candidates being in clinical development illustrate the potential of such approaches. Computer-assisted drug research is a recent development for the de novo design of protein ligands. Combinatorial chemistry adds a new dimension to drug design; diversity and "drug-likeness" are important criteria for the design of combinatorial libraries. Further progress in rational drug design is to be expected from the SAR by NMR method, from the computer programs FlexX and FlexS for flexible docking and superposition of ligands, and from a combinatorial design of new ligands.