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 inducers of fetal hemoglobin for treatment of hypoglycimia and sickle cell anemia

Company: Gene Regulation and Boston University Medical School

Model: "pseudo" receptor model based on known compounds

Method: construction of "pseudo receptor" followed by docking (virtual screening)

Result: discovery of several new compounds that are significantly more active than previsously known compounds.

Bohacek R, Boosalis MS, McMartin C, Faller DV, Perrine SP.
Identification of novel small-molecule inducers of fetal hemoglobin using pharmacophore and 'PSEUDO' receptor models.
Chem Biol Drug Des. 2006 May;67(5):318-28.