Sentence examples for the second diverse from inspiring English sources
Using the lowest energy conformer in the ensemble as the initial default conformer, the conformer most dissimilar to the first is selected as the second diverse conformer.
For example, 62% (775 of 1,251) of the 3-D neighbors for the first diverse conformer of CID 2244 are identical to the 3-D neighbors found for the second diverse conformer of CID 450661.
The big increase in self-only neighbor pairs for the second diverse conformer, which represents the conformer most dissimilar to the first in a conformer ensemble, is notable; however, it is too early to say definitively whether these counts of no-neighbor per conformer will remain high, as more diverse conformers per compound are considered.
Similarly, 63% (812 out of 1,296) of the 3-D neighbors of the second diverse conformer of CID 2244 overlap with those of the first diverse conformer of CID 450661, while the third diverse conformer of CID 2244 shares 60% (730 out of 1,214) of its neighbors with the third conformer of CID 450661.
The conformer most dissimilar to the first two dissimilar conformers is chosen as the third diverse conformer.
In the first part of this study, the first diverse conformer [24] for each of the 734,486 CIDs were downloaded.
Note that we used only the first diverse conformer for each compound, being the PubChem default conformer.
In the case of a PubChem Compound record, this corresponds to the first diverse conformer, which is the default conformer.
The default conformer of a compound record in PubChem3D is the first diverse conformer, which is used when a single conformer is considered for a molecule.
Using the first diverse conformer for each compound, the ST values for these 13.2 billion pairs were computed using ROCS [20] from OpenEye software, Inc., consuming ~419 CPU days in total, and stored.
To study the loss in accuracy due to encoding/decoding the conformer superposition information into a 64-bit integer, 1.85 billion unique conformer neighbor pairs in the 0-20 million CID range involving conformers that are the first diverse conformer of a compound were used.
