Sentence examples for conformation database from inspiring English sources

Comparison of sublancin's interhelical loop to those in the loop conformation database ArchDB did not provide any hits.

Using the aligned models, a pharmacophore search on a multi-conformation-database is performed to find compounds matching both models.

All compound libraries used for validating the pharmacophore models and in the prospective virtual library screening were converted into 3D multi-conformational databases using 'CAESER' quality with a maximum number of 100 conformations per molecule.

The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule.

The conventional ligand-based 3D-QSAR studies were performed based on the lower energy conformations employing database alignment rule.

Subsequently, conformations of the cationic ligands were generated using a systematic search method in MOE that was adjusted for large chemical databases (conformation import function) using the default settings.

In a first step, an ensemble of monomer conformations is generated, typically from molecular dynamics simulations or structural biology experiments; this ensemble is then treated as a database of conformations.

A one million compound database (100 conformations per compound) can be processed in approximately 15 minutes on a 100 processor cluster, making this method attractive for pre-screening large databases before downstream pharmacophore-based or docking screens.

In public database, 3D-conformations of the chosen chemicals were generated by omega after the removal of molecules with a hypervalent metal complex due to the assignment of charge under the Merck molecular force field (MMFF) [14, 37].

Specifically, for each of the 20 amino acid types, all its residue conformations from the training database of 1821 peptides were aligned according to their N, CA, and C backbone atoms, and clustered using the root mean square deviation (RMSD) of all the heavy atoms of backbone and side chains.

This is followed by a more rigorous procedure attempting to match the atoms of the 3D database molecule conformations to the features of the 3D search query.