Abstract
Virtual screening (VS) experiments yield huge numbers of configurations (conformations plus rotations plus translations). In order to extract important structural information from such a complex database, new chemoinformatic tools are urgently needed. We have clustered and classified by means of “ad hoc” semiautomatic chemoinformatic tools the poses arising from docking experiments conducted on more than 700,000 compounds on tubulin. The results obtained in this way have been compared with those achieved by visual inspection protocols in an attempt to develop new useful tools.
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Peláez, R., Therón, R., García, C.A., López, J.L., Medarde, M. (2009). Design of New Chemoinformatic Tools for the Analysis of Virtual Screening Studies: Application to Tubulin Inhibitors. In: Corchado, J.M., De Paz, J.F., Rocha, M.P., Fernández Riverola, F. (eds) 2nd International Workshop on Practical Applications of Computational Biology and Bioinformatics (IWPACBB 2008). Advances in Soft Computing, vol 49. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-85861-4_23
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DOI: https://doi.org/10.1007/978-3-540-85861-4_23
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