A Simulation Study of the Use of Similarity Fusion for Virtual Screening

The discovery of novel bioactive molecules in the agrochemical and pharmaceutical industries is both costly and time-consuming, and there is hence much interest in techniques that can increase the cost-effectiveness of the discovery process. One such technique is virtual screening: the use of computational methods to rank a database of chemical molecules in order of decreasing probability of bioactivity. Attention can then be focused on those molecules at the top of the ranking since these are most likely to exhibit the activity of interest and are hence prime candidates for acquisition (or synthesis) and detailed biological screening (Alvarez & Shoichet, 2005; Bajorath, 2002; Eckert & Bajorath, 2007; Lengauer, Lemmen, Rarey, & Zimmermann, 2004; Oprea & Matter, 2004. Many different approaches to virtual screening have been described in the literature, including: AbsTRACT

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