Sentence examples for representations of compounds from inspiring English sources

Reaction rules are based heavily on structural representations of compounds.

2D representations of compounds can be shown on the top-map.

A wide variation in consistency also exists between MOL representations of compounds linked via cross-references (25.8% to 93.7%).

MolFCA operates on activity space representations of compounds and thus allows the identification of structurally diverse compounds matching a given selectivity profile [4].

Finally, we have shown that inconsistency exists between the structural representations of compounds that are linked via cross-references within databases.

Here, we also used this system to obtain the representations of compounds, which were used to calculate the similarity score of two compounds and set up a new computational method to identify drugs side effect.

The foundation of our algorithms is the usage of embedding techniques to build multidimensional vector representations of compound structures, which can be used to approximate compound dissimilarities by the inter-vector distances.

Compounds were initially standardized using Chemaxon Standardizer [40], to ensure a consistent representation of compounds.

The Computer-Aided Drug Design grofp of the National Cancer Institute defined a set of rules called FICTS to standardize the structural representation of compounds [2, 35].

As mentioned in our previous study [13], integration of databases should focus on a unique representation of compounds (e.g., MOL files) as their base of integration.

We then employ a local representation of compounds and fragments (optimizing memory with bit fields) to ensure that the Synthesizer is independent of Open Babel.