AP IJzerman

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Evolutionary de novo design is the design of new active compounds from scratch, using evolutionary principles. It involves an iterative cycle of structure generation, evaluation , and selection of candidate structures. Selected candidates serve as input for the next generation. By repeatedly selecting only the best structures as basis for structure(More)
The early phases of drug discovery use in silico models to rationalize structure activity relationships, and to predict the activity of novel compounds. However, the performance of these models is not always acceptable and the reliability of external predictions-both to novel compounds and to related protein targets-is often limited. Proteochemometric(More)
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