Drug design is an iterative process which begins with a compound that displays an interesting biological profile and ends with optimizing both the activity profile for the molecule and its chemical synthesis. The process is initiated when the chemist conceives a hypothesis which relates the chemical features of the molecule (or series of molecules) to the biological activity. Without a detailed...

Quantitative structure-activity relationship (QSAR) correlations have been widely applied for biological activities over several decades.1-7 Also, many applications of quantitative structure-property relationships (QSPR) are known in analytical chemistry.3,8-14 For instance, we recently successfully used15 our CODESSA (ComprehensiVe Descriptors for Structural and Statistical Analysis) QSPR prog...

MOTIVATION In most quantitative trait locus (QTL) mapping studies, phenotypes are assumed to follow normal distributions. Deviations from this assumption may affect the accuracy of QTL detection and lead to detection of spurious QTLs. To improve the robustness of QTL mapping methods, we replaced the normal distribution for residuals in multiple interacting QTL models with the normal/independent...

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...