DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores

Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing. Currently, large-scale comparison methods rely mostly on simple fingerprint representation of molecules,...

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Bibliographic Details
Main Authors: Marta M. Stepniewska-Dziubinska, Piotr Zielenkiewicz, Pawel Siedlecki
Format: Article
Language:English
Published: MDPI AG 2017-07-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/22/7/1128