Conformation-independent quantitative structure-property relationships study on water solubility of pesticides
Water solubility is a key physicochemical parameter in pesticide control and regulation,
although sometimes its experimental determination is not an easy task. In this study, we …
although sometimes its experimental determination is not an easy task. In this study, we …
Linear regression QSAR models for polo-like kinase-1 inhibitors
PR Duchowicz - Cells, 2018 - mdpi.com
A structurally diverse dataset of 530 polo-like kinase-1 (PLK1) inhibitors is compiled from the
ChEMBL database and studied by means of a conformation-independent quantitative …
ChEMBL database and studied by means of a conformation-independent quantitative …
Predicting the bioconcentration factor through a conformation-independent QSPR study
JF Aranda, DE Bacelo… - SAR and QSAR in …, 2017 - Taylor & Francis
The ANTARES dataset is a large collection of known and verified experimental
bioconcentration factor data, involving 851 highly heterogeneous compounds from which …
bioconcentration factor data, involving 851 highly heterogeneous compounds from which …
Quantitative structure–activity relationship (QSAR) analysis of plant‐derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector …
BACKGROUND We have developed a quantitative structure–activity relationship (QSAR)
model for predicting the larvicidal activity of 60 plant‐derived molecules against Aedes …
model for predicting the larvicidal activity of 60 plant‐derived molecules against Aedes …
A non-conformational QSAR study for plant-derived larvicides against Zika Aedes aegypti L. vector
A set of 263 plant-derived compounds with larvicidal activity against Aedes aegypti
L.(Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non …
L.(Diptera: Culicidae) vector is collected from the literature, and is studied by means of a non …
QSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models
Many compounds have been proposed and tested as human epidermal growth factor
receptor (EGFR) inhibitors for cancer treatment. Recently, new survival mechanisms of …
receptor (EGFR) inhibitors for cancer treatment. Recently, new survival mechanisms of …
Mold2 Descriptors Facilitate Development of Machine Learning and Deep Learning Models for Predicting Toxicity of Chemicals
Numerical description of chemical structures is necessary for development of machine
learning and deep learning models for predicting the potential toxicity of chemicals. Mold2 is …
learning and deep learning models for predicting the potential toxicity of chemicals. Mold2 is …
Prediction of the aqueous solubility of diverse compounds by 2D-QSPR
SE Fioressi, DE Bacelo, JF Aranda… - Journal of Molecular …, 2020 - Elsevier
Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25° C of
5610 structurally heterogeneous compounds, including pesticides, drugs and solvents …
5610 structurally heterogeneous compounds, including pesticides, drugs and solvents …
The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
M Przybyłek, W Studziński, A Gackowska… - … Science and Pollution …, 2019 - Springer
Develo** of theoretical tools can be very helpful for supporting new pollutant detection.
Nowadays, a combination of mass spectrometry and chromatographic techniques are the …
Nowadays, a combination of mass spectrometry and chromatographic techniques are the …
[PDF][PDF] In silico evaluation and docking studies of pyrazole analogs as potential autophagy modulators against pancreatic cancer cell line MIA PaCa-2
HHM Mohamed, A Hussien, AEM Saeed - Eur. J. Chem, 2020 - academia.edu
Autophagy is a conserved intracellular degradation process that delivers substrates
including bulk cytoplasm, organelles, aggregate-prone proteins, and infectious agents to …
including bulk cytoplasm, organelles, aggregate-prone proteins, and infectious agents to …