Pharmacophore generation and 3D-QSAR model development using PHASE

5Citations
Citations of this article
9Readers
Mendeley users who have this article in their library.
Get full text

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.

Cite

CITATION STYLE

APA

Vrontaki, E., & Kolocouris, A. (2018). Pharmacophore generation and 3D-QSAR model development using PHASE. In Methods in Molecular Biology (Vol. 1824, pp. 387–402). Humana Press Inc. https://doi.org/10.1007/978-1-4939-8630-9_23

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free