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Based on simple molecular properties, we have derived some rules, which would be useful in robust identification of tuberculosis inhibitors.
Using the same six molecular properties, we computed QEH, QEI, QEF, QEPmax and QEPavg also for the decoys sets (the decoys assembled for the pesticide-classes were merged for the evaluation of QEPmax and QEPavg).
Using transcriptomic analysis to identify additional molecular properties, we discovered that mouse and human LG-GSCs harbor high levels of Abcg1 expression critical for protecting against ER-stress-induced mouse LG-GSC apoptosis.
To elucidate additional molecular properties, we analyzed both the antigenic properties and protein disorder for all I. ricinus Kunitz peptide groups in our study.
A relationship between CADs and PLD has been proposed in many published reports.[ 10], [ 12] As there is still no clear definition of CADs based on molecular properties, we suggest that the cationic character of a molecule be characterized by its highest basic p Ka value and the amphiphilicity of a charged molecule be characterized by its log P value.
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G depends only on x and N, but invariant on molecular ρ or molecular frame (v r1)); however, this latter invariance on the molecular property we want to use is far not rigorously true.
When using the term 'interpretation' about a molecular property we are not suggesting any form of consciousness or deliberate choice; at the same time, from these results we do claim that a property more familiar in the behaviour of organisms is both definable and demonstrable at the molecular level [ 3].
Based on the kinetic mechanism and molecular properties, here we describe the design, selection and synthesis of substrate analogs with inhibitory activity of M. tuberculosis OPRT (MtOPRT) enzyme.
To accurately assess the correlations between the compound ranking and the molecular properties of chemical compounds, we estimated the root-mean-square deviation (RMSDLC) difference between the lowest energy conformation and the reference ligand conformation in the largest cluster.
To investigate the regulation of monkey ESC neural differentiation and to identify the unique molecular properties of R-NSCP1, we performed parallel genome-wide analysis of mRNA and miRNA expression profiling in four samples (Supplementary Fig. S1).
On applying our approach to a data set containing 88 chemicals, 17 molecular descriptors and 15 thermodynamic properties, we estimate with enough accuracy (for the purposes of a standard LCA) several impact categories widely applied in LCA studies, including the cumulative energy demand, global warming potential and Eco-indicator 99.
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