Results 121 to 130 of about 2,775 (180)

Quantitative structure-property relationship modeling and ranking of necrotizing fasciitis drugs via degree-based topological indices. [PDF]

Front Chem
Joy Prisca A, Jaganathan B.
europepmc   +1 more source

Predictive modeling of asthma drug properties using machine learning and topological indices in a MATLAB based QSPR study. [PDF]

Sci Rep
Bayati JHH, Mahboob A, Amin L, Rasheed MW, Alameri A.   +4 more
europepmc   +1 more source

NAMs for closing knowledge gaps in assessment of respiratory uptake - a PARC project. [PDF]

Front Toxicol
Billat PA, Hansen T, De Bruijn V, Boufalaas R, Stefano S, Sosnowska A, Kohl Y, Verstraelen S, Camassa LMA, Spänig M, Gabriel C, Sarigiannis D, Krätschmer K, Raitano G, Bulawska N, Ratier A, Zienolddiny-Narui S, Chary A, Serchi T, Viegas S, Mollerup S, Escher SE, Staal YCM.   +22 more
europepmc   +1 more source

Exploring QSPR in breast cancer drugs via entire neighborhood indices and regression models. [PDF]

Sci Rep
Altassan A, Saleh A, Alashwali H, Hamed M, Muthana N.   +4 more
europepmc   +1 more source

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Fragmental Approach in QSPR

Journal of Chemical Information and Computer Sciences, 2002
Methodological problems of using fragmental descriptors for construction of QSAR/QSPR equations are considered, and the main achievements in this field are summarized and discussed. If a structure-property data set is sufficiently large to allow building statistically significant models, then any topological index can be replaced with a set of ...
Nikolai S. Zefirov, Vladimir A. Palyulin
openaire   +2 more sources

Application of QSPR to Mixtures

Journal of Chemical Information and Modeling, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Subhash Ajmani, Stephen C. Rogers, Mark H. Barley, David J. Livingstone   +3 more
openaire   +2 more sources

QSPR and nano-QSPR: What is the difference?

Journal of Molecular Structure, 2019
Abstract The large number of quantitative structure-property/activity relationships (QSPRs/QSARs) for nanomaterials were published. Majority of these are latent traditional QSPR/QSAR in spite of labels such as “nano-QSPR” or “nano-QSAR”. Traditional QSPR/QSAR are calculated with molecular descriptors.
Alla P. Toropova, Andrey A. Toropov
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QSPR Using MOLGEN-QSPR:  The Challenge of Fluoroalkane Boiling Points

Journal of Chemical Information and Modeling, 2004
By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding ...
Christoph Rücker, Markus Meringer, Adalbert Kerber   +2 more
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QSPR Using MOLGEN-QSPR:  The Example of Haloalkane Boiling Points

Journal of Chemical Information and Computer Sciences, 2004
MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR ...
Christoph Rücker, Markus Meringer, Adalbert Kerber   +2 more
openaire   +2 more sources

QSPR modeling of hyperpolarizabilities

Journal of Molecular Modeling, 2007
The polarizabilities and the first and second hyperpolarizabilities of 219 conjugated organic compounds are modeled by QSPR (quantitative structure activity relationship) based on a large pool of constitutional, topological, electronic and quantum chemical descriptors calculated by CODESSA Pro (comprehensive descriptors for structural and statistical ...
Alan R, Katritzky, Liliana, Pacureanu, Dimitar, Dobchev, Mati, Karelson   +3 more
openaire   +2 more sources