Results 1 to 10 of about 12,939 (102)
Chemical Society Reviews, 2020 Word cloud summary of diverse topics associated with QSAR modeling that are discussed in this review.
Eugene N Muratov +2 more
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Group‐Based QSAR (G‐QSAR): Mitigating Interpretation Challenges in QSAR [PDF]
QSAR & 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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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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QSAR modeling of nanomaterials
WIREs Nanomedicine and Nanobiotechnology, 2011 AbstractA thorough understanding of the relationships between the physicochemical properties and the behavior of nanomaterials in biological systems is mandatory for designing safe and efficacious nanomedicines. Quantitative structure‐activity relationship (QSAR) methods help to establish such relationships, although their application to model the ...
BURELLO ENRICO, WORTH Andrew
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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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Integrating DFT Computations and QSAR Modeling to Predict Adsorption of Organic Pollutants onto Microplastics in Aqueous Environments. [PDF]
Materials (Basel)Wang Y, Li C, Yi H, Tang X, Zhao P.
europepmc +1 more source
Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents. [PDF]
J Comput Aided Mol DesRagno R +9 more
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<i>K</i> <sub>OC</sub>-WebPredictor: An Open-Access Tool for Prediction and Insights into Soil Sorption. [PDF]
ACS OmegaLi L, Amin SA, Kar S, Piotto S.
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QSAR-Guided Design of Serotonin Transporter Inhibitors Supported by Molecular Docking and Biased Molecular Dynamics. [PDF]
Pharmaceuticals (Basel)Veselinović AM +6 more
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