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SAR, QSAR and Docking of Anticancer Flavonoids and Variants: A Review
(Bentham Science Publishers, 2018)
Fragment-based QSAR: perspectives in drug design
(SpringerDordrecht, 2009-08)
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for ...
Influence of spatial information coding into 2D and 3D descriptors for QSAR modelling purposesInfluência da codificação de informações espaciais em descritores 2D e 3D para fins de modelagem QSAR
(Universidade Federal de LavrasPrograma de Pós-graduação em AgroquímicaUFLAbrasilDepartamento de Química, 2023)
Predicción de la adsorción de herbicidas en suelos derivados de cenizas volcánicas mediante la creación de modelos (Q)SAR: implicancias para la toma de decisiones en el marco ambiental chileno
(Universidad de Chile, 2017)
Los modelos (Q)SAR para predecir adsorción de herbicidas en suelos han sido
propuestos por la OCDE como apoyo a Estudios de Impacto Ambiental, optimizando
tiempo y costo asociados a la toma racional de decisiones en ...
A DFT Study of the Inhibition of the Papain-like Protease (PLpro) from the SARS Coronavirus by a Group of 4-Piperidinecarboxamide Derivatives
(2014)
We present an analysis of the relationships between the electronic structure and the SARS
coronavirus papain-like protease inhibitory capacity of a series of 4-piperidinecarboxamide derivatives. The
electronic structure ...
Core electron binding energy (CEBE) as descriptors in quantitative structure-activity relationship (QSAR) analysis of cytotoxicities of a series of simple phenols
(Wiley-v C H Verlag GmbhWeinheimAlemanha, 2007)
Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line
(Elsevier, 2013-12)
This article describes structure–activity relationship (SAR/QSAR) studies on the cytotoxic activity in a human lung adenocarcinoma cell line (A549) of 43 cucurbitacin derivatives. Modeling was performed using the methods ...
COVID-19: in silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2
(2021)
The COVID-19 has been creating a global crisis, causing countless deaths and unbearable panic. Despite the progress made in the development of the vaccine, there is an urge need for the discovery of antivirals that may ...