Receptor dependent multidimensional QSAR for modeling drug-receptor interactions
J Polanski - Current medicinal chemistry, 2009 - ingentaconnect.com
Quantitative Structure Activity Relationship (QSAR) is an approach of map** chemical
structure to properties. A significant development can be observed in the last two decades in …
structure to properties. A significant development can be observed in the last two decades in …
Three-dimensional QSAR using the k-nearest neighbor method and its interpretation
S Ajmani, K Jadhav, SA Kulkarni - Journal of chemical information …, 2006 - ACS Publications
In this paper we report a novel three-dimensional QSAR approach, kNN-MFA, developed
based on principles of the k-nearest neighbor method combined with various variable …
based on principles of the k-nearest neighbor method combined with various variable …
www. 3d-qsar. com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets
R Ragno - Journal of computer-aided molecular design, 2019 - Springer
Comparative molecular field analysis (CoMFA), introduced in 1988, was the first 3-D QSAR
method ever published and sold. Since then thousands of application, articles and citation …
method ever published and sold. Since then thousands of application, articles and citation …
The development of HEPT-type HIV non-nucleoside reverse transcriptase inhibitors and its implications for DABO family
W Chen, P Zhan, J Wu, Z Li, X Liu - Current pharmaceutical …, 2012 - ingentaconnect.com
1-[(2-hydroxyethoxy) methyl]-6-(phenylthio) thymine (HEPT) was discovered as the first HIV-
1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) in 1989. The research on HEPT …
1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) in 1989. The research on HEPT …
Modeling robust QSAR
Quantitative Structure Activity Relationship (QSAR) is a term describing a variety of
approaches that are of substantial interest for chemistry. This method can be defined as …
approaches that are of substantial interest for chemistry. This method can be defined as …
Design and synthesis of anticancer 1-hydroxynaphthalene-2-carboxanilides with a p53 independent mechanism of action
A series of 116 small-molecule 1-hydroxynaphthalene-2-carboxanilides was designed
based on the fragment-based approach and was synthesized according to the microwave …
based on the fragment-based approach and was synthesized according to the microwave …
Consensus-Based Pharmacophore Map** for New Set of N-(disubstituted-phenyl)-3-hydroxyl-naphthalene-2-carboxamides
A Bak, J Kos, H Michnova, T Gonec… - International Journal of …, 2020 - mdpi.com
A series of twenty-two novel N-(disubstituted-phenyl)-3-hydroxynaphthalene-2-carboxamide
derivatives was synthesized and characterized as potential antimicrobial agents. N-[3, 5-bis …
derivatives was synthesized and characterized as potential antimicrobial agents. N-[3, 5-bis …
Bioactivity of methoxylated and methylated 1-hydroxynaphthalene-2-carboxanilides: Comparative molecular surface analysis
H Michnová, Š Pospíšilová, T Goněc, I Kapustíková… - Molecules, 2019 - mdpi.com
A series of twenty-six methoxylated and methylated N-aryl-1-hydroxynaphthalene-2-
carboxanilides was prepared and characterized as potential anti-invasive agents. The …
carboxanilides was prepared and characterized as potential anti-invasive agents. The …
The recent trend in QSAR modeling-variable selection and 3D-QSAR methods
M Arakawa, K Hasegawa… - Current Computer-Aided …, 2007 - ingentaconnect.com
Quantitative structure-activity relationships (QSAR) are one of the most important
methodologies for rational drug design. In QSAR, compounds are represented by chemical …
methodologies for rational drug design. In QSAR, compounds are represented by chemical …
Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches
Textile dyeing has economical and ecological implications. Our application of QSAR
techniques to dye–cellulose binding is based on the hypothesis of specific dye–fibre …
techniques to dye–cellulose binding is based on the hypothesis of specific dye–fibre …