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Journal of Computational Chemistry|May 5, 2011
QSAR model reproducibility and applicability: a case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazolesPartha Pratim Roy, Simona Kovarich, Paola GramaticaEnvironmental Health Perspectives|May 7, 2016
Evaluation of OASIS QSAR Models Using ToxCast™ in Vitro Estrogen and Androgen Receptor Binding Data and Application in an Integrated Endocrine Screening ApproachBarun Bhhatarai, Daniel M Wilson, Paul S Price, et al.Molecular Informatics|August 3, 2016
Structure-Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition MechanismsJiazhong Li, Huanxiang Liu, Xing Huo, et al.Chemical Biology & Drug Design|July 23, 2015
Ligand Efficiency Outperforms pIC50 on Both 2D MLR and 3D CoMFA Models: A Case Study on AR AntagonistsJiazhong Li, Fang Bai, Huanxiang Liu, et al.Toxicological Sciences : an Official Journal of the Society of Toxicology|July 4, 2015
Acute Toxicity Prediction in Multiple Species by Leveraging Mechanistic ToxCast Mitochondrial Inhibition Data and Simulation of Oral BioavailabilityBarun Bhhatarai, Daniel M Wilson, Michael J Bartels, et al.Journal of Chemical Information and Computer Sciences|June 28, 2002
Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studiesViviana Consonni, Roberto Todeschini, Manuela Pavan, et al.Journal of Molecular Graphics & Modelling|February 13, 2007
In silico screening of estrogen-like chemicals based on different nonlinear classification modelsHuanxiang Liu, Ester Papa, John D Walker, et al.Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association|April 17, 2017
Development of human biotransformation QSARs and application for PBT assessment refinementEster Papa, Alessandro Sangion, Jon A Arnot, et al.Journal of Molecular Graphics & Modelling|August 6, 2013
Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysisJiazhong Li, Shuyan Li, Chongliang Bai, et al.Ecotoxicology and Environmental Safety|April 18, 2006
Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptorsPaola Gramatica, Ester Papa, Assunta Marrocchi, et al.Pageof 9