- Current computational tools for de novo ligand designH J Böhm
F Hoffmann La Roche Ltd, Pharmaceuticals Division, Basel, Switzerland
Curr Opin Biotechnol 7:433-6. 1996..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...
- Structure-based library design: molecular modelling merges with combinatorial chemistryH J Böhm
Pharmaceuticals Division, Hoffmann La Roche Ltd, Basel, CH 4070, Switzerland
Curr Opin Chem Biol 4:283-6. 2000..Recent advances in both computational and experimental techniques now allow a very fruitful interplay of computational and combinatorial chemistry in the structure-based design of combinatorial libraries...
- Fluorine in medicinal chemistryHans Joachim Böhm
Discovery Research, Pharmaceuticals Division, Roche, CH 4070 Basel, Switzerland
Chembiochem 5:637-43. 2004..Recent 3D-structure determinations of protein complexes with bound fluorinated ligands have led to an improved understanding of the nonbonding protein-ligand interactions that involve fluorine...
- Development of filter functions for protein-ligand dockingM Stahl
Hoffmann La Roche, Ltd, Pharmaceuticals Division, Basel, Switzerland
J Mol Graph Model 16:121-32. 1998..On a test set of 32 protein-ligand complexes, this protocol significantly improves the accuracy of the structure predictions...