PMID- 23734609
OWN - NLM
STAT- MEDLINE
DCOM- 20130903
LR  - 20130627
IS  - 1520-4804 (Electronic)
IS  - 0022-2623 (Linking)
VI  - 56
IP  - 12
DP  - 2013 Jun 27
TI  - VAMMPIRE: a matched molecular pairs database for structure-based drug design and 
      optimization.
PG  - 5203-7
LID - 10.1021/jm400223y [doi]
AB  - Structure-based optimization to improve the affinity of a lead compound is an 
      established approach in drug discovery. Knowledge-based databases holding 
      molecular replacements can be supportive in the optimization process. We 
      introduce a strategy to relate the substitution effect within matched molecular 
      pairs (MMPs) to the atom environment within the cocrystallized protein-ligand 
      complex. Virtually Aligned Matched Molecular Pairs Including Receptor Environment 
      (VAMMPIRE) database and the supplementary web interface ( 
      http://vammpire.pharmchem.uni-frankfurt.de ) provide valuable information for 
      structure-based lead optimization.
FAU - Weber, Julia
AU  - Weber J
AD  - Institute of Pharmaceutical Chemistry, Goethe-University, Max-von-Laue Strasse 9, 
      Frankfurt D-60438, Germany.
FAU - Achenbach, Janosch
AU  - Achenbach J
FAU - Moser, Daniel
AU  - Moser D
FAU - Proschak, Ewgenij
AU  - Proschak E
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130618
PL  - United States
TA  - J Med Chem
JT  - Journal of medicinal chemistry
JID - 9716531
RN  - 0 (Ligands)
RN  - 0 (Proteins)
SB  - IM
MH  - *Databases, Pharmaceutical
MH  - *Drug Design
MH  - Ligands
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - Proteins/*metabolism
MH  - User-Computer Interface
EDAT- 2013/06/06 06:00
MHDA- 2013/09/04 06:00
CRDT- 2013/06/06 06:00
PHST- 2013/06/06 06:00 [entrez]
PHST- 2013/06/06 06:00 [pubmed]
PHST- 2013/09/04 06:00 [medline]
AID - 10.1021/jm400223y [doi]
PST - ppublish
SO  - J Med Chem. 2013 Jun 27;56(12):5203-7. doi: 10.1021/jm400223y. Epub 2013 Jun 18.