Sentence examples for molecular structural fragments from inspiring English sources

We classified the compounds into hepatotoxic, nonhepatotoxic, and possible hepatotoxic classes, and performed detailed statistical analyses to identify molecular structural fragments highly enriched in the hepatotoxic class beyond random distribution as structural alerts for human liver injuries.

In the present study a classification model was carried out to identify, through molecular descriptors with structural fragments and groups information, those acridinic derivatives with better inhibitory concentration on telomerase enzyme.

The first step will include building up the read-across case based on physico-chemical and molecular properties, substituents, functional groups, and extended structural fragments, two-dimensional molecular similarity (i.e., statistical similarity based on graph theory), structural alert for chemical biological interaction, and AOP knowledge.

Historically, these structural fragments were designed to search large molecular databases.

The Structure Space is the collection of structural fragments from which we can select the candidate structural fragments for a sequence segment.

Repository of structural fragments: The fragments are extracted from protein structures in PDB.

Both these crystallographic modifications (α-As4S4 and β-As4S4) are substantially identical from point of their main structural fragments (the elementary cage-type As4S4 molecules possessing D 2d symmetry); they differ only by molecular packing leading to two different monoclinic lattices [26].

Structural Fragments Structural fragments are encoded as SMARTS strings.

To compute the structural fragments, CheS-Mapper matches the 166 SMARTS fragments of the MACCS list with the dataset compounds.

Hundreds of molecular structural moieties have been proposed as structural alerts.

This compound consists of three structural fragments: CBr, CBrH, and CHHH.