Results 171 to 180 of about 11,633 (209)
Some of the next articles are maybe not open access.
Journal of Dispersion Science and Technology, 2007
A quantitative structure property relationship; QSPR was preformed as a means to predict critical micelle concentration of nonionic surfactants via correlating properties to parameters calculated from molecular structure. Such parameters; molecular weight, M w , hydrophobic‐hydrophilic fragments molecular weight ratio, χ, polarizability, α, partition ...
openaire +1 more source
A quantitative structure property relationship; QSPR was preformed as a means to predict critical micelle concentration of nonionic surfactants via correlating properties to parameters calculated from molecular structure. Such parameters; molecular weight, M w , hydrophobic‐hydrophilic fragments molecular weight ratio, χ, polarizability, α, partition ...
openaire +1 more source
QSPR i QSAR supstituiranih ftalimida
1999U ovome radu provedena su QSPR i QSAR istraživanja nekoliko nizova supstituiranih ftalimida, od kojih je većina pripremljena na našem fakultetu.Koristeći topologijske indekse i razne fizičko-kemijske parametre kao parametre aktivnosti dobiveni su značajni QSPR iQSAR modeli koji predviđaju aktivnost nekih novih ftalimida.
openaire +3 more sources
QSAR/QSPR Modeling: Introduction
2015Development of predictive quantitative structure–activity relationship (QSAR) models plays a significant role in the design of purpose-specific fine chemicals including pharmaceuticals. Considering the wide application of different types of chemicals in human life, QSAR modeling is a useful tool for prediction of biological activity, physicochemical ...
Kunal Roy +2 more
openaire +1 more source
QSPR Treatment of Solvent Scales
Journal of Chemical Information and Computer Sciences, 1999The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented. The QSPR models for each of the scales are constructed using only theoretical descriptors.
Alan R. Katritzky +4 more
openaire +1 more source
Multilayered Variable Selection in QSPR
International Journal of Quantitative Structure-Property Relationships, 2017Ionic liquids (ILs) are widely used in industry as green solvent alternatives because of their exceptional solvating ability and extremely low vapor pressure. For many applications of ILs, a low melting point temperature is desirable. Several simple ILs do not exhibit a clear melting point in the accessible temperature range of the DSC apparatus ...
Souvik Das, Probir K Ojha, Kunal Roy
openaire +1 more source
Exhaustive Structure Generation for Inverse‐QSPR/QSAR
Molecular Informatics, 2010AbstractChemical structure generation based on quantitative structure property relationship (QSPR) or quantitative structure activity relationship (QSAR) models is one of the central themes in the field of computer‐aided molecular design. The objective of structure generation is to find promising molecules, which according to statistical models, are ...
Tomoyuki, Miyao +2 more
openaire +2 more sources
QSPR in Oral Bioavailability: Specificity or Integrality?
Mini-Reviews in Medicinal Chemistry, 2012During the last decade the technological advances in drug discovery changed the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of New Chemical Entities (NCEs). Among ADMET processes, absorption plays an important role in the research and development of more effective orally administered drugs.
M Á, Cabrera-Pérez +5 more
openaire +2 more sources
2011
???? ?????????????????? ??????i???????????? ???????????????? ?????????????????? ?????????????????? ???????????????????? ?? ?????????????????????? ???????????? ????i???????????? ?????????????????? ???????????????? ?????????????? ?????????????????? ???????????? ?? ??i???????? ???????????????? ??i????????????????i??. ?????? ???????????????? ???????????????
openaire +1 more source
???? ?????????????????? ??????i???????????? ???????????????? ?????????????????? ?????????????????? ???????????????????? ?? ?????????????????????? ???????????? ????i???????????? ?????????????????? ???????????????? ?????????????? ?????????????????? ???????????? ?? ??i???????? ???????????????? ??i????????????????i??. ?????? ???????????????? ???????????????
openaire +1 more source
2013
The main goals of our study were 1) modification and adaptation of the SiRMS-approach to QSPR-analysis of mixtures of compounds, 2) its application to the analysis of the boiling and condensation temperatures of various binary mixtures. The rigorous external validation shows that the obtained models are well-suitable (accuracy of ??7 ??) for the gap ...
openaire +1 more source
The main goals of our study were 1) modification and adaptation of the SiRMS-approach to QSPR-analysis of mixtures of compounds, 2) its application to the analysis of the boiling and condensation temperatures of various binary mixtures. The rigorous external validation shows that the obtained models are well-suitable (accuracy of ??7 ??) for the gap ...
openaire +1 more source