Extended Data Fig. 6: The impact of testing fewer molecules on hit rate confidence.
From: The impact of library size and scale of testing on virtual screening
a, For 327 molecules tested against the σ2 receptor, each sample size is randomly drawn 30 times and the resulting hit rates were plotted. The error bars represent s.d.s of the hit rates. b, The impact of randomly purchasing 44 and 139 molecules out of 327 molecules for testing on hit rates with different affinity cutoffs. Each sample size is drawn 30 times and the resulting hit rates were plotted. The error bars represent s.d.s of the hit rates. c, For 371 molecules tested against the D4 receptor, each sample size is randomly drawn 30 times and the resulting hit rates were plotted. The error bars represent s.d.s of the hit rates. d, The impact of randomly purchasing 44 and 139 molecules out of 371 molecules for testing on hit rates with different affinity cutoffs. Each sample size is drawn 30 times and the resulting hit rates were plotted. Data represent mean ± s.d.s of the hit rates.
