Chemometric methods in antimalarial drug design from 1,2,4,5-tetraoxanes analogues

Autor:	Williams Jorge da Cruz Macêdo, Cleydson B. R. Santos, José M Espejo-Román, José Ciríaco Pinheiro, R Silva, Carlos Henrique Tomich de Paula da Silva, Franco Henrique Andrade Leite, E.B. Costa, M.F. de A. Neto, Jorddy Neves Cruz
Rok vydání:	2020
Předmět:	Multivariate analysis 010405 organic chemistry Plasmodium falciparum Quantitative Structure-Activity Relationship Bioengineering General Medicine 01 natural sciences 0104 chemical sciences Molecular Docking Simulation Set (abstract data type) Antimalarials 010404 medicinal & biomolecular chemistry Drug Design Drug Discovery Molecular Medicine Tetraoxanes Biological system Mathematics
Zdroj:	SAR and QSAR in Environmental Research. 31:677-695
ISSN:	1029-046X 1062-936X
DOI:	10.1080/1062936x.2020.1803961
Popis:	A set of 23 steroidal 1,2,4,5-tetraoxane analogues were studied using quantum-chemical method (B3LYP/6-31 G*) and multivariate analyses (PCA, HCA, KNN and SIMCA) in order to calculate the properties and correlate them with antimalarial activity (log
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a70d79b05aee241b083a7afbbccf7d8f https://doi.org/10.1080/1062936x.2020.1803961 Zobrazit plný text záznamu