2001
DOI: 10.1002/jps.1134
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High throughput physicochemical profiling for drug discovery

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Cited by 326 publications
(207 citation statements)
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References 65 publications
(77 reference statements)
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“…The permeability of the 32 compounds was determined using two in vitro permeability assays: parallel artificial membrane permeation assay (PAMPA), and apicalto-basolateral (AϾB) apparent permeability (P app ) in MDCK cells. PAMPA is a model specifically designed to measure passive membrane permeability, which is energy-independent (Kansy et al, 1998;Kerns, 2001;Sugano et al, 2001;Wohnsland and Faller, 2001;Avdeef and Testa, 2002). Transport determined using MDCK cell monolayers approximates passive biological permeability, as the MDCK cells typically show low endogenous transporter activity.…”
mentioning
confidence: 99%
“…The permeability of the 32 compounds was determined using two in vitro permeability assays: parallel artificial membrane permeation assay (PAMPA), and apicalto-basolateral (AϾB) apparent permeability (P app ) in MDCK cells. PAMPA is a model specifically designed to measure passive membrane permeability, which is energy-independent (Kansy et al, 1998;Kerns, 2001;Sugano et al, 2001;Wohnsland and Faller, 2001;Avdeef and Testa, 2002). Transport determined using MDCK cell monolayers approximates passive biological permeability, as the MDCK cells typically show low endogenous transporter activity.…”
mentioning
confidence: 99%
“…The Clean Energy Project stands out from other computational materials science approaches as it combines conventional modeling with strategies from modern drug discovery [54][55][56][57][58][59][60][61]: CEP features an automated, highthroughput infrastructure for a systematic screening of millions of OPV candidates at a first-principles electronic structure level [62]. It also adopts techniques from cheminformatics [63,64] and heavily relies on data mining [65,66].…”
Section: The Harvard Clean Energy Projectmentioning
confidence: 99%
“…Papers on parameter estimation methods have also been selected, e.g. redox potential of cytochrome C [105], apparent dissociation constants [116], overlapping acidity constants [134,149], physicochemical parameters [113,119,141], neutralization enthalpies [148], position and confidence limits of an extreme [155,160], counting measurements [159], linear and non linear calibration response [133], and multiparameter models [153]. The field of prediction is also an important area, e.g.…”
Section: Applicationsmentioning
confidence: 99%