نتایج جستجو برای: smiles rearrangement
تعداد نتایج: 28600 فیلتر نتایج به سال:
Quantitative structure-property/activity relationships (QSPRs/QSARs) are a tool to predict various endpoints for various substances. The "classic" QSPR/QSAR analysis is based on the representation of the molecular structure by the molecular graph. However, simplified molecular input-line entry system (SMILES) gradually becomes most popular representation of the molecular structure in the databa...
Adults’perceptions provide information about the emotional meaning of infant facial expressions. This study asks whether similar facial movements influence adult perceptions of emotional intensity in both infant positive (smile) and negative (cry face) facial expressions. Ninety-five college students rated a series of naturally occurring and digitally edited images of infant facial expressions....
CORrelations And Logic (coral at http://www.insilico.eu/coral) is freeware aimed at establishing a quantitative structure - property/activity relationships (QSPR/QSAR). Simplified molecular input line entry system (SMILES) is used to represent the molecular structure. In fact, symbols in SMILES nomenclatures are indicators of the presence of defined molecular fragments. By means of the calculat...
We investigated the value of the Duchenne (D) smile as a spontaneous sign of felt enjoyment. Participants either smiled spontaneously in response to amusing material (spontaneous condition) or were instructed to pose a smile (deliberate condition). Similar amounts of D and non-Duchenne (ND) smiles were observed in these 2 conditions (Experiment 1). When subsets of these smiles were presented to...
Motivation Glycans and glycoconjugates are usually recorded in dedicated databases in residue-based notations. Only a few of them can be converted into chemical (atom-based) formats highly demanded in conformational and biochemical studies. In this work, we present a tool for translation from a residue-based glycan notation to SMILES. Results The REStLESS algorithm for translation from the CS...
Structure-activity relationship (SAR) is one of the foundational principles of biomolecular activity and states that similar molecules have similar biological activity. This work is focused on the utilization of enzymatic reactions in order to augment ligands with small apolar substituents. These modified molecules will then be employed for establishing the SAR of a ligand series. For this purp...
This study reveals that Duchenne (genuine) and non-Duchenne (non-genuine, polite) smiles are implicitly associated with psychological proximity and distance, respectively. These findings link two extensive research streams from human communication and psychology. Interestingly, extant construal-level theory research suggests the link may work as smiles signaling either a benign situation or pol...
Overview and early results of the Superconducting Submillimeter‐ Wave Limb‐Emission Sounder (SMILES)
[1] The Superconducting Submillimeter‐Wave Limb‐Emission Sounder (SMILES) was successfully launched and attached to the Japanese Experiment Module (JEM) on the International Space Station (ISS) on 25 September 2009. It has been making atmospheric observations since 12 October 2009 with the aid of a 4 K mechanical cooler and superconducting mixers for submillimeter limb‐emission sounding in the ...
The assumption that the smile is an evolved facial display suggests that there may be universal features of smiling in addition to the basic facial configuration. We show that smiles include not only a stable configuration of features, but also temporally consistent movement patterns. In spontaneous smiles from two social contexts, duration of lip corner movement during the onset phase was inde...
Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex chemical properties. In this work, we develop SMILES2vec, a deep RNN that automatically learns features from SMILES strings to predict chemical properties, wi...
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