Boston De Novo Design
Regine Bohacek, PhD
AlleGrow Modeling Software
Consulting and Modeling Services
Design with X-ray structures
Design with Pharmacophores
Design with "pseudo receptor"
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Software: QXP/FLO+ Molecular Modeling Software

McMartin, C., Bohacek, R. J. QXP: Powerful, rapid computer algorithms for structure-based drug design. Computer-Aided Mol. Design 11(1997): 333-344.

Goal: discovery of potent inhibitors of angiotensin converting enzyme (ACE)

for treatment of hypertension

Company: Novartis

Model: pharmacophore based on overlay of potent ACE inhibitors


Bohacek, R., De Lombaert, S., McMartin, C., Priestle, J., Grutter, M. Three-dimensional models of ACE and NEP Inhibitors and their use in the design of potent dual ACE/NEP inhibitors. JACS: 118(1996): 8231-8249.

Ksander, G. M., de Jesus, R.; Yuan, A., Ghai, R. D., McMartin C., Bohacek, R. Meta-substituted benzofused macrocyclie lactams as zinc metalloprotease inhibitors. J.Med.Chem. 40(1997): 506-514.


Ksander, G. M.; de Jesus, R.; Yuan, A.; Ghai, R. D.; Trapani, A.; McMartin C.; Bohacek, R. Ortho-substituted benzofused macrocyclic lactams as zinc metalloprotease inhibitors. J.Med.Chem. 40(1997): 495-505.

Good agreement between bioactive conformation of ACE inhibitors and subsequently determined X-ray structure of ACE/inhibitor complexes.

potent inhibitors of ACE

overlay of low energy conformations of known ACE inhibitors (pharmacophore) constucted with TFIT program of FLO+

Bohacek, et. al. JACS: 118(1996): 8231-8249.

comparison between pharmacophore and inhibitor (white) from subsquently determined Xray structure of ACE/inhibitor complex.