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We accomplished in IntPath the integration of pathway-gene and pathway-gene pair relationships, achieving compatible data formats, consistent molecular representations, consistent relationship representations, consistent referrals to pathway names and comprehensive data.
We achieve compatible data formats, consistent molecular representations, consistent relationship representations, consistent referrals to pathway names and comprehensive data in our IntPath database for several organisms--viz., H. sapiens, S. cerevisiae, M. musculus and M. tuberculosis H37Rv.
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According to the different molecular representations, the molecular descriptors are divided into 20 logical blocks.
CDPs portray the diversity calculated with three major molecular representations: molecular scaffolds, fingerprints, and physicochemical properties.
Testing the statistical significance of molecular representations is a rational approach to select molecular representations to generate robust activity landscape models and identify statistically significant activity cliffs.
A large number of molecular representations exist, and there are several methods (similarity and distance metrics) to quantify the similarity of molecular representations.
Several standard molecular representations in ASCII format which are easily readable by molecular modeling and chemoinformatics software packages are available.
A number of molecular representations and similarity coefficients have been proposed [1] to quantify the molecular similarity between single molecular structures and compound libraries.
The Avogadro application uses OpenGL to render molecular representations to the screen interactively.
A platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.
Molecular representations include ball-and-stick, stick, van der Waals spheres (CPK), wireframe, and line.
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