Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 527-541

  Mikulskis, Paulius ^a   Genheden, Samuel ^a   Rydberg, Patrik ^b   Sandberg, Lars ^c   Olsen, Lars ^b   Ryde, Ulf ^a  

^a CHEMICAL CENTER   (Sweden)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c ASTRAZENECA R AND D   (Sweden)

Author keywords

Binding affinity; Docking; Glide; Linear interaction energy; MM GBSA; MM PBSA

Indexed keywords

BINDING ENERGY;

BINDING AFFINITIES; BLIND TEST; DOCKING; GLIDE; GUEST MOLECULES; HOST:GUEST; INTERACTION ENERGIES; LINEAR INTERACTION ENERGY; MM-GBSA; MM-PBSA;

LIGANDS;

LIGAND; TRYPSIN;

ACCURACY; ANALYTIC METHOD; AREA UNDER THE CURVE; ASSAY; BINDING AFFINITY; CONFERENCE PAPER; GLIDE SCORE METHOD; HOST; LIGAND BINDING; LINEAR INTERACTION ENERGY METHOD; MOLECULAR MECHANICS WITH POISSON BOLTZMANN AND SURFACE AREA SOLVATION METHOD; NULL HYPOTHESIS; PREDICTION; PRIORITY JOURNAL; RANDOMIZATION; RECEIVER OPERATING CHARACTERISTIC; SCORING SYSTEM; STATISTICAL ANALYSIS; STATISTICAL SIGNIFICANCE;

EID: 84859444429     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9524-z     Document Type: Conference Paper

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