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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Bibliographic Details
Published in:ChemTexts (Cham) 2017-06, Vol.3 (2), p.1-5, Article 2
Main Authors: Blay, V., García-Domenech, R., Gálvez, J.
Format: Article
Language:English
Subjects:
Biochemistry
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Chemists
Classification
Environmental Chemistry
Guidelines
Learning
Lecture Text
Problem solving
Students
Topology
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Summary: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