ABSTRACT
Computer-aided drug design is a significant component of the rational approach to pharmaceutical drug de sign. Chemists now consider the geometric and chemi cal characteristics of molecules early in the design pro cess in an effort to quickly identify ligands that have good chances of becoming potent pharmaceutical drugs. Computer assistance is not only helpful but also nec essary to narrow down the search for potential lig ands. Depending on the level of accuracy desired to model drug action, detailed quantum mechanical meth ods or approximate molecular mechanics methods are used. Even when simple approximations are made, ef ficient approaches are needed to compute, among other things, molecular surfaces and molecular volume, mod els of receptor active sites, reasonable dockings of lig ands inside protein cavities, and geometric invariants among different ligands that exhibit similar activity. This paper surveys several problems and approaches in the area of computer-aided pharmaceutical drug design and draws analogies with problems from robotics and computational geometry.
