Abstract
Structure-based virtual screening is a technology increasingly used in drug discovery. Although successful at estimating binding modes for input ligands, these technologies are less successful at ranking true hits correctly by binding free energy. This paper presents the results of initial attempts to automate the removal of false positives from virtual hit sets, by evolving a post docking filter using Cartesian Genetic Programming.
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Garmendia-Doval, A.B., Morley, S.D., Juhos, S. (2004). Post Docking Filtering Using Cartesian Genetic Programming. In: Liardet, P., Collet, P., Fonlupt, C., Lutton, E., Schoenauer, M. (eds) Artificial Evolution. EA 2003. Lecture Notes in Computer Science, vol 2936. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24621-3_16
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DOI: https://doi.org/10.1007/978-3-540-24621-3_16
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