Sentence examples for based on structural descriptors from inspiring English sources

Since druggability estimates are based on structural descriptors of the active site, a precise description of the active site boundaries is vital for correct predictions.

One of the most frequently used similarity search approaches is based on "structural descriptors" [1] and to date these have proved to be the most effective methods for measuring chemical similarity.

PocketMatch quantifies the similarity between binding sites based on structural descriptors and residue attributes.

In silico tools, like QSAR (Quantitative Structure-Activity Relationship) models based on structural molecular descriptors, can predict missing data for toxic end-points necessary to prioritize existing, or even not yet synthesized chemicals for their potential hazard.

In addition, the present review is focused on QSAR only based on structural molecular descriptors.

However, almost all the reviewed QSAR are not based on structural molecular descriptors.

We chose to focus our work on QSAR based on structural molecular descriptors because QSAR based on KOW or SW, for example, are prone to experimental errors in the input variables, which can result in some statistical problems (Lohninger, 1994; Nguyen et al., 2005; Sabljic and Piver, 1992).

Key IT components for molecular engineering include public and proprietary databases containing information on molecular structures and properties and computational models capable of calculating global properties of molecular structures based on structural and other descriptors characterizing the compound.

Descriptors based on structural property (e.g. number of hydroxyl groups) and electronic properties were shown to be important in classifying the compounds.

b Type; descriptor based on structural (str), sequence (seq) or both structural and sequence (mix) properties of the hairpin.

In this work, genetic function approximation (GFA) and least squares support vector machine (LSSVM) models were developed for predicting the cytotoxicity of a great variety of ILs, including 9 types of cations and 44 types of anions, to Leukemia Rat Cell Line (IPC-81) based on the structural descriptors calculated from the combination of cations and anions.