Current computational tools for de novo ligand design.
Several new algorithms have been proposed recently for computational de novo ligand design. Empirical scoring functions are now available to prioritize the suggested structures. The first successful applications have been reported.
Böhm
H J
HJ
F Hoffmann-La Roche Ltd, Pharmaceuticals Division, Basel, Switzerland. hans-joachim.boehm@roche.com
D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*
D008024:Ligands; D011506:Proteins