Benchmarking the reliability of QikProp. correlation between experimental and predicted values

QSAR and Combinatorial Science

Volumn 27, Issue 4, 2008, Pages 445-456

  Ioakimidis, Leukothea ^a,b   Thoukydidis, Loizos ^a,c   Mirza, Amin ^a   Naeem, Saira ^a   Reynisson, Jóhannes ^a,d  

^a INSTITUTE OF CANCER RESEARCH   (United Kingdom)

^b LONDON METROPOLITAN UNIVERSITY   (United Kingdom)

^c KINGSTON UNIVERSITY   (United Kingdom)

^d NOTTINGHAM TRENT UNIVERSITY   (United Kingdom)

Author keywords

ADME properties; Dipole moment; Drug like chemical space; Electron affinity; Ionisation potential

Indexed keywords

COMMERCE; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; DIPOLE MOMENT; IONIZATION POTENTIAL; SOFTWARE TESTING;

ADME PROPERTY; CHEMICAL SPACE; DRUG COMPOUNDS; DRUG-LIKE CHEMICAL SPACE; MOLECULAR DESCRIPTORS; OCTANOL-WATER PARTITION; PHYSICOCHEMICAL PROPERTY; POWER; PROPERTY; SIMPLE++;

ELECTRON AFFINITY;

ANTIFUNGAL AGENT; ANTINEOPLASTIC AGENT; CARDIOVASCULAR AGENT; CENTRAL NERVOUS SYSTEM AGENTS; OCTANOL; POTASSIUM CHANNEL HERG; WATER;

ARTICLE; BLOOD BRAIN BARRIER; CELL MEMBRANE PERMEABILITY; CENTRAL NERVOUS SYSTEM; COMPUTER PREDICTION; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DIPOLE; IONIZATION; NORMAL DISTRIBUTION; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUALITY CONTROL; SOLUBILITY;

EID: 54249131345     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200730051     Document Type: Article

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