ACCOMPLISHMENTS AND CHALLENGES IN INTEGRATING SOFTWARE FOR COMPUTER-AIDED LIGAND DESIGN IN DRUG DISCOVERY

No one commercial vendor of molecular modeling tools supplies all the capabilities needed for computer-assisted molecular design. Integratio n of software from different sources provides the user with both uniqu e capabilities and productivity improvements. Recent examples of new c apabilities are 3D database searching, automated pharmacophore matchin g, and computer-assisted de novo design. Productivity enhancements res ult from storing 3D coordinates in a chemical information database, fr om using 3D database searching programs and from integrating substruct ure recognition algorithms into molecular graphics and file format con version programs. Integration of software is hampered by continual cha nges in the software platforms and the lack of toolkit programming int erfaces to much of the software.