In Silico prediction of drug solubility: 4. Will simple potentials suffice?

Journal of Computational Chemistry

Volumn 30, Issue 12, 2009, Pages 1859-1871

  Lüder, Kai ^a   Lindfors, Lennart ^b   Westergren, Jan ^c   Nordholm, Sture ^a   Persson, Rasmus ^a   Pedersen, Mikaela ^d  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b ASTRAZENECA R AND D   (Sweden)

^c Wendelsbergs beräkningskemi AB   (Sweden)

^d CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

AM1 CM1A; Amorphous phase; Aqueous solution; COMPASS; Crystal energy calculation; Drug molecule; Free energy; Monte Carlo simulation; OPLS AA; Solubility

Indexed keywords

COMPASSES (MAGNETIC); COMPUTATION THEORY; FORECASTING; FREE ENERGY; INTELLIGENT SYSTEMS; MOLECULES; MONTE CARLO METHODS; SOLUBILITY; SOLUTIONS; SYSTEMATIC ERRORS;

AM1/CM1A; AMORPHOUS PHASE; DRUG MOLECULES; ENERGY CALCULATION; OPLS-AA;

DRUG DELIVERY;

EID: 68549110219     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21173     Document Type: Article

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