SPROUT - RECENT DEVELOPMENTS IN THE DE-NOVO DESIGN OF MOLECULES

SPROUT is. a computer program for constrained structure generation. It is designed to generate molecules for a range of applications in mole cular recognition. The program uses a number of approximations that en able a wide variety of diverse structures to be generated. Practical u se of the program is demonstrated in two examples. The first demonstra tes the ability of the program to generate candidate inhibitors for a receptor site of known 3D structure, specifically the GDP binding site of p21. In the second example, structures are generated to fit a phar macophore hypothesis that models morphine agonists.