Chapter title |
Pharmacophore Generation and 3D-QSAR Model Development Using PHASE
|
---|---|
Chapter number | 23 |
Book title |
Rational Drug Design
|
Published in |
Methods in molecular biology, January 2018
|
DOI | 10.1007/978-1-4939-8630-9_23 |
Pubmed ID | |
Book ISBNs |
978-1-4939-8629-3, 978-1-4939-8630-9
|
Authors |
Eleni Vrontaki, Antonios Kolocouris, Vrontaki, Eleni, Kolocouris, Antonios |
Abstract |
Nowadays, the prediction of biological activity of novel compounds is one of the major challenges in drug design. Toward this aim a useful procedure is the development and application of predictive computational models using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods, which can decrease the cost and time of biological experiments. In this chapter, the use of application PHASE is analyzed, which is a recent but already widespread method for pharmacophore- or atom-based 3D-QSAR model building. The main steps of procedure provided by PHASE are described, and a general workflow and important practical notes are referred. An attempt in order to design new chemotypes with enhanced cytotoxicity against K562 cells is also provided as an example for the 3D pharmacophore model generation on 33 novel (E)-α-benzylthiochalcones. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 5 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
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Professor | 1 | 20% |
Professor > Associate Professor | 1 | 20% |
Student > Bachelor | 1 | 20% |
Researcher | 1 | 20% |
Unknown | 1 | 20% |
Readers by discipline | Count | As % |
---|---|---|
Pharmacology, Toxicology and Pharmaceutical Science | 1 | 20% |
Biochemistry, Genetics and Molecular Biology | 1 | 20% |
Chemistry | 1 | 20% |
Unknown | 2 | 40% |