Multivariate quantitative structure-toxicity relationships in a series of dopamine mimetics

Quantitative structure-activity relationships for human health effects: Commonalities with other endpoints

“…Multivariate QSAR analysis was attempted by Ridings et al [64] to separate teratogenic dopamine derivatives from non‐teratogenic ones. Both QSAR and CASE techniques were applied by Dawson et al [65] to analyze a data set of 45 car‐boxylic acids.…”

Quantitative structure-activity relationships for human health effects: Commonalities with other endpoints

“…Multivariate QSAR analysis was attempted by Ridings et al [64] to separate teratogenic dopamine derivatives from non‐teratogenic ones. Both QSAR and CASE techniques were applied by Dawson et al [65] to analyze a data set of 45 car‐boxylic acids.…”

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

“…The answer depends on a complicated interrelationship between toxicity, synthetic accessibility, chemical and metabolic stability, cost, marketability, and so on. There have been previous attempts at predicting toxicity, , synthetic accessibility, and metabolic stability. These ventures have seen limited success.…”

Integration of QSAR and In Vitro Toxicology

“…The second strategy for identifying and classifying chemicals causing skin irritation or corrosivity uses a combination of QSAR and in vitro methods (33 (34), peroxisome proliferation (35), and teratogenicity (36), may be similarly amenable to these approaches.…”

Quantitative structure-activity relationships for human health effects: Commonalities with other endpoints

“…Multivariate QSAR analysis was attempted by Ridings et al [64] to separate teratogenic dopamine derivatives from non‐teratogenic ones. Both QSAR and CASE techniques were applied by Dawson et al [65] to analyze a data set of 45 car‐boxylic acids.…”

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

“…The answer depends on a complicated interrelationship between toxicity, synthetic accessibility, chemical and metabolic stability, cost, marketability, and so on. There have been previous attempts at predicting toxicity, , synthetic accessibility, and metabolic stability. These ventures have seen limited success.…”

Integration of QSAR and In Vitro Toxicology

“…The second strategy for identifying and classifying chemicals causing skin irritation or corrosivity uses a combination of QSAR and in vitro methods (33 (34), peroxisome proliferation (35), and teratogenicity (36), may be similarly amenable to these approaches.…”

Quantitative structure-activity relationships for human health effects: Commonalities with other endpoints

“…Multivariate QSAR analysis was attempted by Ridings et al [64] to separate teratogenic dopamine derivatives from non‐teratogenic ones. Both QSAR and CASE techniques were applied by Dawson et al [65] to analyze a data set of 45 car‐boxylic acids.…”

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

“…The answer depends on a complicated interrelationship between toxicity, synthetic accessibility, chemical and metabolic stability, cost, marketability, and so on. There have been previous attempts at predicting toxicity, , synthetic accessibility, and metabolic stability. These ventures have seen limited success.…”

Integration of QSAR and In Vitro Toxicology

“…The second strategy for identifying and classifying chemicals causing skin irritation or corrosivity uses a combination of QSAR and in vitro methods (33 (34), peroxisome proliferation (35), and teratogenicity (36), may be similarly amenable to these approaches.…”