An updated review on develo** small molecule kinase inhibitors using computer-aided drug design approaches
L Li, S Liu, B Wang, F Liu, S Xu, P Li… - International Journal of …, 2023 - mdpi.com
Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …
First report on ecotoxicological QSTR and I-QSTR modeling for the prediction of acute ecotoxicity of diverse organic chemicals against three protozoan species
The recent years have witnessed an upsurge of interest to assess the toxicity of organic
chemicals exhibiting harmful impacts on the environment. In this investigation, we have …
chemicals exhibiting harmful impacts on the environment. In this investigation, we have …
Representative feature selection of molecular descriptors in QSAR modeling
J Li, D Luo, T Wen, Q Liu, Z Mo - Journal of Molecular Structure, 2021 - Elsevier
Quantitative structure-activity relationship (QSAR) has been widely applied to many fields
such as molecular toxicity detection and biological activity predictions. The screening of …
such as molecular toxicity detection and biological activity predictions. The screening of …
Towards better BBB passage prediction using an extensive and curated data set
Y Brito‐Sánchez, Y Marrero‐Ponce… - Molecular …, 2015 - Wiley Online Library
In the present report, the challenging task of drug delivery across the blood‐brain barrier
(BBB) is addressed via a computational approach. The BBB passage was modeled using …
(BBB) is addressed via a computational approach. The BBB passage was modeled using …
Exploring blood–brain barrier passage using atomic weighted vector and machine learning
Y Martínez-López, P Phoobane, Y Jauriga… - Journal of Molecular …, 2024 - Springer
Methods The computational methods employed in this study include the MD-LOVIs software
for generating molecular descriptors and several machine learning algorithms, including …
for generating molecular descriptors and several machine learning algorithms, including …
MACAW: an accessible tool for molecular embedding and inverse molecular design
The growing capabilities of synthetic biology and organic chemistry demand tools to guide
syntheses toward useful molecules. Here, we present Molecular AutoenCoding Auto …
syntheses toward useful molecules. Here, we present Molecular AutoenCoding Auto …
[HTML][HTML] ALK-5 inhibition: A molecular interpretation of the main physicochemical properties related to bioactive ligands
Activin-like kinase 5 (ALK-5) receptor represents an attractive object to treat cancer.
Analyses on the quantitative structure-activity relationship were performed to explore the …
Analyses on the quantitative structure-activity relationship were performed to explore the …
Antitumor structure–activity relationship in bis-stannoxane derivatives from pyridine dicarboxylic and benzoic acids
JA Valcarcel, RS Razo-Hernández… - Inorganica Chimica …, 2012 - Elsevier
Organometallic compounds have been proposed as new drugs for cancer treatment due to
the large metal mesh with DNA. This study estimated four quantitative structure–activity …
the large metal mesh with DNA. This study estimated four quantitative structure–activity …
[PDF][PDF] Distributing Correlation Coefficients of Linear Structure-Activity/Property Models
Quantitative structure-activity/property relationships are mathematical relationships linking
chemical structure and activity/property in a quantitative manner. These in silico approaches …
chemical structure and activity/property in a quantitative manner. These in silico approaches …
COMPUTATIONAL AND QUANTUM CHEMISTRY STUDIES FOR QUANTITATIVE STRUCTURE-ACTIVITY RELATIONS
A Chiriac, PT Frangopol… - International Journal of …, 2013 - search.proquest.com
This is a review on QSAR research performed in Timisoara in the 2006-2012 period.
Reviewed are PLS developments of the MTD-method, especially with inclusion of quantum …
Reviewed are PLS developments of the MTD-method, especially with inclusion of quantum …