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• W2024431634 abstract "Results of systematic virtual screening calculations using a structural key-type fingerprint are reported for compounds belonging to 14 activity classes added to randomly selected synthetic molecules. For each class, a fingerprint profile was calculated to monitor the relative occupancy of fingerprint bit positions. Consensus bit patterns were determined consisting of all bits that were always set on in compounds belonging to a specific activity class. In virtual screening calculations, scale factors were applied to each consensus bit position in fingerprints of query molecules. This technique, called fingerprint scaling, effectively increases the weight of consensus bit positions in fingerprint comparisons. Although overall prediction accuracy was satisfactory using unscaled calculations, scaling significantly increased the number of correct predictions but only slightly increased the rate of false positives. These observations suggest that fingerprint scaling is an attractive approach to increase the probability of identifying molecules with similar activity by virtual screening. It requires the availability of a series of related compounds and can be easily applied to any keyed fingerprint representation that associates bit positions with specific molecular features." @default.
• W2024431634 created "2016-06-24" @default.
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• W2024431634 date "2001-03-29" @default.
• W2024431634 modified "2023-10-14" @default.
• W2024431634 title "Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations" @default.
• W2024431634 cites W1984811139 @default.
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• W2024431634 doi "https://doi.org/10.1021/ci000311t" @default.
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