Sentence examples for multiple diverse conformers from inspiring English sources

Further study is clearly warranted using multiple diverse conformers per compound.

The present study investigates effects of employing multiple diverse conformers per compound upon 3-D similarity computation (often referred to here as "multiple-conformer effects") in two parts.

The averages for Scenario D and Scenario E were the same as those for conformer-compound pairs (Figure 3) and the unique compound-compound pairs (Figure 4), respectively, computed with multiple diverse conformers per compound.

C Conformer Multiple conformer, All-conformer-pair approach Similarity scores that one may expect when a single "query" conformer is compared to a set of multiple diverse conformers of the "database" compounds, using the "all-conformer-pair" approach.

This resulted in an average throughput of 150,000 conformer pairs per second per processor core, a speed sufficient to consider multiple diverse conformers per compound in the 3-D neighboring relationship.

In the present study, 3-D similarity computations that employ a single conformer per compound and multiple diverse conformers per compound are referred to as the "single-conformer approach" and the "multiple-conformer approach", respectively.

In the best-conformer-pair approach, a similarity score between a single conformer and a compound (or between two compounds), where each compound has multiple diverse conformations, is represented by the greatest similarity score among all conformer pairs considered per conformer-compound pair (or compound-compound pair).

Deviation of the CT-optimized 3-D similarity scores for non-inactive non-inactive (non-inactive non-inactiverom the corresponon-inactive non-inactivedom compouNN pairs, cofputed using both a single conformer and best multiple (ten) diverse conformers per compound: (a) CT-optimized ST, (b) CT-optimized CT, and (c) CT-optimized ComboT.

Deviation of the ST-optimized 3-D similarity scores for non-inactive non-inactive (non-inactive non-inactiverom the corresponon-inactive non-inactivedom compouNN pairs, cofputed using both a single conformer and best multiple (ten) diverse conformers per compound: (a) ST-optimized ST, (b) ST-optimized CT, and (c) ST-optimized ComboT.

The number of diverse conformers is much reduced by a higher diversity level.

The 3-D neighbors are different, but less so as more diverse conformers are used, illustrating the sensitivity of the input conformers to 3-D neighboring, but also how using multiple conformers during neighboring can help mitigate such effects.