Results 121 to 130 of about 11,635 (258)

An Atom Counting QSPR Protocol

, 2006
35 pages, 10 figures, 10 ...
Giri, S., Roy, D. R., Bultinck, P., Subramanian, V., Chattaraj, P. K.   +4 more
openaire   +2 more sources

Automated QSPR through competitive workflow [PDF]

This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided ...
Cartmell J, Enoch S, Krstajic D, Bowen J, Leahy DE   +4 more
core  

CombinatorixPy: Advancing mixture descriptors for computational chemistry

SoftwareX
Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine learning approach to predict chemical and physical properties of pure compounds; however, it has limited application in multi-component compounds.
Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev   +4 more
doaj   +1 more source

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) STUDY OF θ [PDF]

, 2007
Quantitative Structure-Property Relationship (QSPR) analysis to ...
, Ponco Iswanto
core  

QSPR ANALYSIS OF TEMPERATURE RELATED AQUEOUS SOLUBILITY OF ORGANIC COMPOUNDS [PDF]

, 2012
Вiсник Одеського нацiонального унiверситету = Вестник Одесского национального университетаРазработаны 2D-QSPR модели для прогноза растворимости органических соединений в воде при разных температурах.
Артеменко, А. Г., Огніченко, Л. М., Kuz'min, V. Е., Artemenko, A. G., Кузьмін, В. Є., Клименко, К. А., Кліменко, К. О., Огниченко, Л. Н., Горб, Л. Г., Ognichenko, L. N., Кузьмин, В. Е., Gorb, L. G., Klimenko, К. A.   +12 more
core  

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies

Open Chemistry, 2010
Tudose Madalina, Badea Florin, Caproiu Miron, Beteringhe Adrian, Maganu Maria, Ionita Petre, Constantinescu Titus, Balaban Alexandru   +7 more
doaj   +1 more source

Towards QSPR models for amphiphilic properties of sugar-based surfactants [PDF]

, 2015
International audienceThe presented work is related to the French AMPHIPRED project (funded by SAS PIVERT). This project aims to develop new predictive models of the amphiphilic properties of biomass-based surfactants, in order to better anticipate their
Fayet, Guillaume, Rotureau, Patricia, Gaudin, Théophile, Pezron, Isabelle   +3 more
core  

Prediction of the flash points of organic mixtures by QSPR models [PDF]

, 2016
International audiencePromoted by REACH regulation and by the development of computational capabilities, QSPR are increasingly used for the prediction of physico-chemical properties of pure compounds. If substances used in industrial processes are mainly
Fayet, Guillaume, Rotureau, Patricia, Gaudin, Théophile   +2 more
core  

QSAR/QSPR and Proprietary Data [PDF]

Journal of Chemical Information and Modeling, 2006
openaire   +1 more source

Novel QSAR and QSPR descriptors?

, 2006
For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now.
openaire   +1 more source