Results 1 to 10 of about 31,763 (232)
Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR [PDF]
QSAR and Combinatorial Science, 2009 AbstractSeveral approaches are widely being used as important tools for drug discovery. These approaches include Hansch method, Free‐Wilson method and conventional 2‐D/3‐D QSAR methods. The Hansch analysis assumes that substituents are independent of each other and does not include explicit interactions of groups.
Subhash Ajmani +2 more
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2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors [PDF]
BioMed Research International, 2017 Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine
Manman Zhao +7 more
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Chemical Society Reviews, 2020 Word cloud summary of diverse topics associated with QSAR modeling that are discussed in this review.
Eugene N. Muratov +18 more
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Journal of Computer-Aided Molecular Design, 2010 The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
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, 2019 Citation: 'QSAR' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.Q04966 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms. Requests for commercial usage of
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Uncertainty in QSAR Predictions
Alternatives to Laboratory Animals, 2013 It is relevant to consider uncertainty in individual predictions when quantitative structure–activity (or property) relationships (QSARs) are used to support decisions of high societal concern. Successful communication of uncertainty in the integration of QSARs in chemical safety assessment under the EU Registration, Evaluation, Authorisation and ...
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Mutagenicity: QSAR - quasi-QSAR - nano-QSAR
Mini-Reviews in Medicinal Chemistry, 2015Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral).
Alla Toropova, Andrey Toropov
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Journal of Chemical Information and Modeling, 2008
A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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A range of good quality, local QSARs for mutagenicity and carcinogenicity have been assessed and challenged for their predictivity in respect to real external test sets (i.e., chemicals never considered by the authors while developing their models). The QSARs for potency (applicable only to toxic chemicals) generated predictions 30-70% correct, whereas
Romualdo Benigni, Cecilia Bossa
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LQTA-QSAR: A New 4D-QSAR Methodology
Journal of Chemical Information and Modeling, 2009A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each ...
João Paulo Ataide Martins +3 more
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