PMID- 19385614
OWN - NLM
STAT- MEDLINE
DCOM- 20090717
LR  - 20161125
IS  - 1520-4804 (Electronic)
IS  - 0022-2623 (Linking)
VI  - 52
IP  - 10
DP  - 2009 May 28
TI  - Large-scale application of high-throughput molecular mechanics with 
      Poisson-Boltzmann surface area for routine physics-based scoring of 
      protein-ligand complexes.
PG  - 3159-65
LID - 10.1021/jm801444x [doi]
AB  - We apply a high-throughput formulation of the molecular mechanics with 
      Poisson-Boltzmann surface area (htMM-PBSA) to estimate relative binding potencies 
      on a set of 308 small-molecule ligands in complex with the proteins urokinase, 
      PTP-1B, and Chk-1. We observe statistically significant correlation to 
      experimentally measured potencies and report correlation coefficients for the 
      three proteins in the range 0.72-0.83. The htMM-PBSA calculations illustrate the 
      feasibility of procedural automation of physics-based scoring calculations to 
      produce rank-ordered binding-potency estimates for protein-ligand complexes, with 
      sufficient throughput for realization of practical implementation into scientist 
      workflows in an industrial drug discovery research setting.
FAU - Brown, Scott P
AU  - Brown SP
AD  - Structural Biology, Abbott Laboratories, 100 Abbott Park Road, Abbott Park, 
      Illinois 60064-3500, USA.
FAU - Muchmore, Steven W
AU  - Muchmore SW
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Med Chem
JT  - Journal of medicinal chemistry
JID - 9716531
RN  - 0 (Ligands)
RN  - 0 (Proteins)
RN  - EC 2.7.- (Protein Kinases)
RN  - EC 2.7.11.1 (Checkpoint Kinase 1)
RN  - EC 3.1.3.48 (Protein Tyrosine Phosphatase, Non-Receptor Type 1)
RN  - EC 3.4.21.73 (Urokinase-Type Plasminogen Activator)
SB  - IM
EIN - J Med Chem. 2009 Jul 23;52(14):4549
MH  - Checkpoint Kinase 1
MH  - Chemistry, Pharmaceutical/methods
MH  - Drug Discovery/*methods
MH  - Humans
MH  - Ligands
MH  - Models, Theoretical
MH  - Poisson Distribution
MH  - *Protein Binding
MH  - Protein Kinases/chemistry
MH  - Protein Tyrosine Phosphatase, Non-Receptor Type 1/chemistry
MH  - Proteins/*chemistry
MH  - *Quantitative Structure-Activity Relationship
MH  - Urokinase-Type Plasminogen Activator/chemistry
EDAT- 2009/04/24 09:00
MHDA- 2009/07/18 09:00
CRDT- 2009/04/24 09:00
PHST- 2009/04/24 09:00 [entrez]
PHST- 2009/04/24 09:00 [pubmed]
PHST- 2009/07/18 09:00 [medline]
AID - 10.1021/jm801444x [doi]
PST - ppublish
SO  - J Med Chem. 2009 May 28;52(10):3159-65. doi: 10.1021/jm801444x.