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 molecular recognition. The program uses a number of approximations that enable a wide variety of diverse structures to be generated. Practical use of the program is demonstrated in two examples. The first demonstrates 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 pharmacophore hypothesis that models morphine agonists.
Gillet
V J
VJ
School of Chemistry, University of Leeds, U.K.
Newell
W
W
Mata
P
P
Myatt
G
G
Sike
S
S
Zsoldos
Z
Z
Johnson
A P
AP
D001665:Binding Sites; D015195:Drug Design; D006153:Guanosine Diphosphate / Q000378:metabolism; D066298:In Vitro Techniques; D015394:Molecular Structure; D009010:Monte Carlo Method; D009020:Morphine / Q000737:chemistry / Q000378:metabolism; D016283:Proto-Oncogene Proteins p21(ras) / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism; D012984:Software
D006153:Guanosine Diphosphate; D009020:Morphine; D016283:Proto-Oncogene Proteins p21(ras)