Presently, 151 widely-diverse pyridinylimidazole-based compounds that show inhibitory activities at the TNF-α release were investigated. By using the distance comparison technique (DISCOtech), comparative molecular field analysis (CoMFA), and comparative molecular similarity index analysis (CoMSIA) methods, the pharmacophore models and the three-dimensional quantitative structure-activity relat...

2.1.Date of QMRF: 06.10.2009 2.2.QMRF author(s) and contact details: [1]Indrek Tulp Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [2]Tarmo Tamm Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [3]Gunnar Karelson Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [4]Dimitar Dobchev Molcod...

In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Compa...

2.1.Date of QMRF: 17.12.2010 2.2.QMRF author(s) and contact details: [1]Indrek Tulp Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [2]Tarmo Tamm Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [3]Gunnar Karelson Molcode Ltd. Turu 2, Tartu, 51014, Estonia [email protected] http://www.molcode.com [4]Dimitar Dobchev Molcod...

March 13, 2013 Type Package Title Calculate the predictive squared correlation coefficient Version 1.1.0 Date 2013-03-13 Author Torsten Thalheim Maintainer Torsten Thalheim Description The external prediction capability of quantitative structure-activity relationship (QSAR) models is often quantified using the predictive squared correlation coefficient. This value can b...

Several new 2-(2-(4-chlorophenyl)acetyl)-N-arylhydrazinecarbothioamides 1, 5-(4-chlorobenzyl)-4-aryl-4H-1,2,4triazole-3-thiols 2, 5-(4-chlorobenzyl)-N-aryl-1,3,4-thiadiazol-2-amines 3 and 5-(4-chlorobenzyl)-N-aryl-1,3,4-oxadiazol-2amines 4 have been synthesized and screened for their antibacterial activity against gram +ve and gram –ve bacteria i.e S.aureus and E. coli. The QSAR studies of thes...

Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA) and blood brain barrier (BBB). The results indicate that the simple counts work at least as well as E-state descriptors in building models for solubility and BBB, while sur...

A new computer program has been designed to build and analyze quantitative-structure activity relationship (QSAR) models through regression analysis. The user is provided with a range of regression and validation techniques. The emphasis of the program lies mainly in the validation of QSAR models in chemical applications. ARTE-QSAR produces an easy interpretable output from which the user can c...

Quantitative Structure Activity/Property Relationship (QSAR/QSPR) model development is a complex and time-consuming procedure involving data gathering and preparation. It plays an important role in the drug discovery pipeline, which still is mostly done manually. The current paper describes the automated workflow support of the OpenMolGRID system and provides a case study for the automation of ...

Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure activity relationship (3D-QSAR) based cheminformatics method was used in present case to study the correlation between the molecular properties and the PTP 1B inhibitory activities of a series of 1,2-naphthoquinone that acts as selective PTP 1B inhibitors. The statistical results, cross-validated...