Problem solving with Molecular Topology: a walkthrough

In this contribution, we outline a general way of applying Molecular Topology to help solve a wide variety of problems that students, chemists and researchers may encounter when a large set of molecules is involved and the objective is to screen or classify according to some desirable property or ac...

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Veröffentlicht in:ChemTexts (Cham) 2017-06, Vol.3 (2), p.1-5, Article 2
Hauptverfasser: Blay, V., García-Domenech, R., Gálvez, J.
Format: Artikel
Sprache:eng
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Zusammenfassung:In this contribution, we outline a general way of applying Molecular Topology to help solve a wide variety of problems that students, chemists and researchers may encounter when a large set of molecules is involved and the objective is to screen or classify according to some desirable property or activity. Guidelines are presented so that anyone can apply the method beyond its topical use in drug discovery, whereas knowledgeable users will learn to refine it with more sophisticated statistical learning and validation tools also covered in the text.
ISSN:2199-3793
2199-3793
DOI:10.1007/s40828-017-0039-7