Computational investigations of hERG channel blockers: New insights and current predictive models
BO Villoutreix, O Taboureau - Advanced drug delivery reviews, 2015 - Elsevier
Identification of potential human Ether-a-go-go Related-Gene (hERG) potassium channel
blockers is an essential part of the drug development and drug safety process in …
blockers is an essential part of the drug development and drug safety process in …
Tuning HERG out: antitarget QSAR models for drug development
R C. Braga, V M. Alves, M FB Silva… - Current topics in …, 2014 - benthamdirect.com
Several non-cardiovascular drugs have been withdrawn from the market due to their
inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and …
inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and …
Machine-learning technique, QSAR and molecular dynamics for hERG–drug interactions
One of the most well-known anti-targets defining medication cardiotoxicity is the voltage-
dependent hERG K+ channel, which is well-known for its crucial involvement in cardiac …
dependent hERG K+ channel, which is well-known for its crucial involvement in cardiac …
2D and 3D quantitative structure–activity relationship study of hepatitis C virus NS5B polymerase inhibitors by comparative molecular field analysis and comparative …
E Pourbasheer, R Aalizadeh… - Journal of Chemical …, 2014 - ACS Publications
In this present study, three-dimensional quantitative structure–activity relationship (3D-
QSAR) and 2D-QSAR analyses were performed on the series of compounds Hepatitis C …
QSAR) and 2D-QSAR analyses were performed on the series of compounds Hepatitis C …
A k-nearest neighbor classification of hERG K+ channel blockers
S Chavan, A Abdelaziz, JG Wiklander… - Journal of computer-aided …, 2016 - Springer
A series of 172 molecular structures that block the hERG K+ channel were used to develop a
classification model where, initially, eight types of PaDEL fingerprints were used for k …
classification model where, initially, eight types of PaDEL fingerprints were used for k …
QSPR study on solubility of some fullerenes derivatives using the genetic algorithms—Multiple linear regression
E Pourbasheer, R Aalizadeh, JS Ardabili… - Journal of Molecular …, 2015 - Elsevier
A quantitative structure–property relation study was performed on the solubility of C60 and
C70 fullerene derivatives. Topological and geometrical as well as quantum mechanical …
C70 fullerene derivatives. Topological and geometrical as well as quantum mechanical …
QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking
H Ding, F Xing, L Zou, L Zhao - BMC chemistry, 2024 - Springer
VEGFR-2 kinase inhibitors are clinically approved drugs that can effectively target cancer
angiogenesis. However, such inhibitors have adverse effects such as skin toxicity …
angiogenesis. However, such inhibitors have adverse effects such as skin toxicity …
QSAR study of IKKβ inhibitors by the genetic algorithm: multiple linear regressions
A linear quantitative structure–activity relationship (QSAR) model is presented for modeling
and predicting of the IKKβ inhibitory activities. A data set containing 62 IKKβ inhibitors with …
and predicting of the IKKβ inhibitory activities. A data set containing 62 IKKβ inhibitors with …
3D-QSAR and docking studies on adenosine A2A receptor antagonists by the CoMFA method
E Pourbasheer, S Shokouhi Tabar… - SAR and QSAR in …, 2015 - Taylor & Francis
Parkinson's disease affects millions of people around the world. Recently, adenosine A2A
receptor antagonists have been identified as a drug target for the treatment of Parkinson's …
receptor antagonists have been identified as a drug target for the treatment of Parkinson's …
3D-QSAR and molecular docking study of LRRK2 kinase inhibitors by CoMFA and CoMSIA methods
E Pourbasheer, R Aalizadeh - SAR and QSAR in Environmental …, 2016 - Taylor & Francis
Three-dimensional quantitative structure–activity relationship (3D-QSAR) modelling was
conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA …
conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA …