Simplex representation of molecular structure as universal QSAR/QSPR tool

We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, especially for the interpretation of QSAR/QSPR models, are presen...

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Veröffentlicht in:	Structural chemistry 2021, Vol.32 (4), p.1365-1392
Hauptverfasser:	Kuz’min, Victor, Artemenko, Anatoly, Ognichenko, Luidmyla, Hromov, Alexander, Kosinskaya, Anna, Stelmakh, Sergij, Sessions, Zoe L., Muratov, Eugene N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anticancer properties Antiinfectives and antibacterials Bioavailability Biological activity Chemistry Chemistry and Materials Science Complex systems Computer Applications in Chemistry Isomerization Molecular structure Physical Chemistry Representations Review Review Article Simplex method Theoretical and Computational Chemistry Thermodynamic properties Toxicity
Online-Zugang:	Volltext
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