A large-scale similarity search investigation has been carried out on 266 well-defined compound activity classes extracted from the ChEMBL database. The analysis was performed using two widely applied two-dimensional (2D) fingerprints that mark opposite ends of the current performance spectrum of these types of fingerprints, i.e., MACCS structural keys and the extended connectivity fingerprint with bond diameter four (ECFP4). For each fingerprint, three nearest neighbor search strategies were applied. On the basis of these search calculations, a similarity search profile of the ChEMBL database was generated. Overall, the fingerprint search campaign was surprisingly successful. In 203 of 266 test cases (∼76%), a compound recovery rate of at least 50% was observed with at least the better performing fingerprint and one search strategy. The similarity search profile also revealed several general trends. For example, fingerprint searching was often characterized by an early enrichment of active compounds in database selection sets. In addition, compound activity classes have been categorized according to different similarity search performance levels, which helps to put the results of benchmark calculations into perspective. Therefore, a compendium of activity classes falling into different search performance categories is provided. On the basis of our large-scale investigation, the performance range of state-of-the-art 2D fingerprinting has been delineated for compound data sets directed against a wide spectrum of pharmaceutical targets.
We study the most general effects of relic vector fields on the inflationary
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Problem. We show that this can potentially explain three CMB larg...
We investigate self-similar scalar field solutions to the Einstein equations
In whole cylinder symmetry. Imposing self-similarity on the spacetime gives
Rise to a set of single variable functions describing the metric. Furthermore,
It is shown that the scalar field is dependent on a single unknown f...
We give a detailed study of entanglement
Generated between two spin-1/2 BECs due to an Sz1 Sz2 interaction. The states
That are generated show a remarkably rich structure showing fractal
Characteristics. In the limit of large particle number N, the entanglement
Shows a strong dependence upon whether...
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