A novel algorithm for QSAR (quantitative structure-activity relationships)

Conference · Sat Dec 31 23:00:00 EST 1988 · International Journal of Quantum Chemistry; (USA)

OSTI ID:6368288

Carter, S ^[1]; Nikolic, S; Trinajstic, N ^[2]

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1. Univ. of Reading (England)
2. Rugjer Boskovic Institute, Croatia (Yugoslavia)

A novel approach to quantitative structure-activity relationships (QSAR) is proposed. It is based on the molecular descriptor named the stereo-identification (SID) number. The applicability of this approach to QSAR studies is tested on aquatic toxicities of phenols against fathead minnows (Phimephales promelas). Our approach reproduced successfully the bioactivities of phenols and is superior to the Hall-Kier model based on Randic's connectivity index.

• OSTI ID: 6368288
• Report Number(s): CONF-8904365--
• Journal Information: International Journal of Quantum Chemistry; (USA), Journal Name: International Journal of Quantum Chemistry; (USA) Vol. 16; ISSN 0020-7608; ISSN IJQCB
• Country of Publication: United States
• Language: English

Related Subjects

550200* -- Biochemistry
560300 -- Chemicals Metabolism & Toxicology
59 BASIC BIOLOGICAL SCIENCES
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
ALGORITHMS
ANIMALS
AQUATIC ORGANISMS
AROMATICS
FATHEAD MINNOW
FISHES
HYDROXY COMPOUNDS
MATHEMATICAL LOGIC
ORGANIC COMPOUNDS
PHENOLS
STRUCTURE-ACTIVITY RELATIONSHIPS
TOXICITY
VERTEBRATES