Results 191 to 200 of about 3,379 (242)

From graph theory to chemoinformatics: modified bond-based indices and a hypothesis-driven multi-task QSAR/QSPR benchmark. [PDF]

Sci Rep
Altairi A, Alhaj Z, Alsharafi M, Zeren Y.   +3 more
europepmc   +1 more source

Predictive topological modeling of the structure-property relationships in naturally occurring anti-cancer chalcones. [PDF]

Sci Rep
Obaid AAR, Hakeem A, Ullah A, Zaman S, Ahmad H, Ali P, Belay MB.   +6 more
europepmc   +1 more source

On topological indices and QSPR analysis of some drugs used for treating Coronavirus patients

Hassan Ibrahim, Deborah Abolape Akwu, Reza Sharafdini   +2 more
openalex   +2 more sources

QSPR-analysis of amino acids with fuzzy Topological indices

International Journal of Statistics and Applied Mathematics
Hanumantha Reddy DT, K Raja Sekhara Reddy, Sunilkumar M Hosamani   +2 more
openaire   +1 more source

Applications of Sombor topological indices and entropy measures for QSPR modeling of anticancer drugs: a Python-based methodology. [PDF]

Sci Rep
Kara Y, Sağlam Özkan Y, Bektaş AB, Arockiaraj M.   +3 more
europepmc   +1 more source

Novel temperature-based spectral topological indices for QSPR modeling of polyacenes in predicting physicochemical properties. [PDF]

Sci Rep
Hayat S, Alanazi SJF, Belay MB, Wang S.
europepmc   +1 more source

Leveraging topological indices and machine learning for advanced prediction of antidepressant drug properties. [PDF]

Sci Rep
Zhang G, Noureen S, Azam S, Abdalla MEM, Dafaalla ME, Aslam A, Tola KA.   +6 more
europepmc   +1 more source

Degree-Based Topological Indices and Machine Learning for QSPR Modeling of Arthritis Drugs. [PDF]

ACS Omega
Tang JH, Noureen S, Ashraf N, Azam S, Aslam A.   +4 more
europepmc   +1 more source

A genetic programming-based QSPR model for predicting solubility parameters of polymers

Chemometrics and Intelligent Laboratory Systems, 2015
In this study, linear and nonlinear quantitative structure-property relationship (QSPR) models, respectively called the multiple linear regression based QSPR (MLR-QSPR) model and the genetic programming based QSPR (GP-QSPR) model, were built to predict ...
Dilek Imren Koc
exaly   +2 more sources

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QSPR Analysis of Flash Points

Journal of Chemical Information and Computer Sciences, 2001
A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529.
Alan R. Katritzky, Ruslan Petrukhin, Ritu Jain, Mati Karelson   +3 more
openaire   +3 more sources