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 …

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 …

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 …

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 …

Modeling robust QSAR

J Polanski, A Bak, R Gieleciak… - Journal of chemical …, 2006 - ACS Publications
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 …

Design and synthesis of anticancer 1-hydroxynaphthalene-2-carboxanilides with a p53 independent mechanism of action

E Spaczyńska, A Mrozek-Wilczkiewicz, K Malarz… - Scientific Reports, 2019 - nature.com
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 …

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 …

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 …

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 …

Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches

S Funar-Timofei, WMF Fabian, L Kurunczi… - Dyes and …, 2012 - Elsevier
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 …