Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds

Journal of Pharmaceutical Sciences

Volumn 98, Issue 3, 2009, Pages 861-893

  Mannhold, Raimund ^a   Poda, Gennadiy I ^b   Ostermann, Claude ^c   Tetko, Igor V ^d,e  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United States)

^c Nycomed GmbH   (Germany)

^d INSTITUTE OF EPIDEMIOLOGY   (Germany)

^e INSTITUTE OF BIOORGANIC CHEMISTRY AND PETROCHEMISTRY   (Ukraine)

Author keywords

Atom based methods; Consensus model; Continuum solvation models; Electrotopological state (E state) descriptors; Empirical approaches; Fragmental methods; Graph molecular connectivity; Lattice energy calculations; Lipophilicity; Log P calculation; Methods based on 3D structure representation; Molecular dynamics calculations; Molecular lipophilicity potential; Property based approaches; Quantum chemical semi empirical calculations; Substructure based approaches; Topological descriptors

Indexed keywords

CARBON;

ACCURACY; CHEMICAL STRUCTURE; INTERMETHOD COMPARISON; LIPOPHILICITY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PARTICLE SIZE; QUANTUM MECHANICS; RELIABILITY; REVIEW;

EID: 62849112750     PISSN: 00223549     EISSN: 15206017     Source Type: Journal    
DOI: 10.1002/jps.21494     Document Type: Review

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