Chemometrics tools in QSAR/QSPR studies: A historical perspective
S Yousefinejad, B Hemmateenejad - Chemometrics and Intelligent …, 2015 - Elsevier
One of the most extended subfields of chemometrics, at least by considering the number of
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
publications and interested researchers, is QSAR/QSPR. During the time, various improved …
FAM72, glioblastoma multiforme (GBM) and beyond
Simple Summary Glioblastoma multiforme (GBM) is a serious and aggressive cancer
disease that has not allowed scientists to rest for decades. In this review, we consider the …
disease that has not allowed scientists to rest for decades. In this review, we consider the …
Synthesis, computational studies, tyrosinase inhibitory kinetics and antimelanogenic activity of hydroxy substituted 2-[(4-acetylphenyl) amino]-2-oxoethyl derivatives
The over expression of melanogenic enzymes like tyrosinase caused many
hyperpigmentaion disorders. The present work describes the synthesis of hydroxy …
hyperpigmentaion disorders. The present work describes the synthesis of hydroxy …
[HTML][HTML] Screening and demulsification mechanism of fluorinated demulsifier based on molecular dynamics simulation
X Geng, C Li, L Zhang, H Guo, C Shan, X Jia, L Wei… - Molecules, 2022 - mdpi.com
In order to solve the problem of demulsification difficulties in Liaohe Oilfield, 24 kinds of
demulsifiers were screened by using the interface generation energy (IFE) module in the …
demulsifiers were screened by using the interface generation energy (IFE) module in the …
Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase
The release of active pharmaceutical ingredients (APIs) into the environment is of great
concern for aquatic ecosystem as many of these chemicals are designed to exert biological …
concern for aquatic ecosystem as many of these chemicals are designed to exert biological …
Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and molecular dynamics simulation analyses
A Nandy, K Roy, A Saha - Medicinal Chemistry Research, 2017 - Springer
Peroxisome proliferator-activated gamma receptor is an attractive therapeutic target
involving various types of metabolic syndrome. Viewing the importance of peroxisome …
involving various types of metabolic syndrome. Viewing the importance of peroxisome …
Virtual Libraries for Docking Methods: Guidelines for the Selection and the Preparation
Prior to any docking study, the virtual compounds database that will be screened must be
carefully selected and prepared. This compound collection, often referred to as the virtual …
carefully selected and prepared. This compound collection, often referred to as the virtual …
[PDF][PDF] FAM72, Glioblastoma Multiforme (GBM) and Beyond. Cancers 2021, 13, 1025
Neural stem cells (NSCs) offer great potential for regenerative medicine due to their
excellent ability to differentiate into various specialized cell types of the brain. In the central …
excellent ability to differentiate into various specialized cell types of the brain. In the central …
OF QSAR/QSPR MODELS
K ROY, S KAR - api.taylorfrancis.com
Quantitative structure–activity/property relationship (QSAR/QSPR) models being used for the
prediction of activity/property of untested chemicals can be exploited for the prioritization …
prediction of activity/property of untested chemicals can be exploited for the prioritization …
[引用][C] Chemometrics applications and research: QSAR in medicinal chemistry
AG Mercader, PR Duchowicz, PM Sivakumar - 2016 - CRC press