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AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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STUDIA CHEMIA - Issue no. 4 / 2015 | |||||||
Article: |
QSAR AND DOCKING STUDY ON INDOLIZINES BY SIMILARITY CLUSTERING. Authors: . |
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Abstract:
A Quantitative Structure-Activity Relationship study, based on molecular descriptors calculated with correlation weights within the hypermolecule, that mimics the investigated correlational space, was performed on a set of 25indolizines (PubChem database). The best models describing IC50 of this set of indolizines were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The best prediction was provided by the similarity cluster procedure. Keywords: Indolizines, QSAR (Quantitative Structure-Activity Relationships), IC50, similarity, Hypermolecule, Docking, Binding energy.
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