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| Medea, a sorceress from classic Greek mythology. 1868 painting by Anthony Frederick Augustus Sandys. |
Intelligent Pharma scientists and engineers are actively researching and designing new techniques for computational chemistry and artificial intelligence applications. So as a result, Intelligent Pharma has developed computational solutions ready for direct delivery to our customers. In addition, Intelligent Pharma's engineers can customize the developed solutions to the specific needs of every customer.
Products
Medea: Medea is a data mining solution applied to computational toxicology. Medea incorporates an artificial intelligence system based on evolutionary computation. Once Medea is trained, it is able to predict with a high degree of precision the toxicology of new compounds. In addition, Medea is also able to explain the reasons for the predictions, due to the data mining platform on which it is based. Medea uses an evolutionary algorithm that evolves rules that model physico-chemical and structural properties of a training set. Therefore, at the end of the evolutionary process, one can analyze the evolved rules and obtain the common properties of toxic and non-toxic compounds. Therefore, using this strategy, medicinal chemists can avoid common toxic properties in further molecular design rounds. This strategy is known as knowledge extraction.
I. Belda, I. Traus, S. Gordo, T. Tarragó, S. Madurga, X. Llorà and E. Giralt. Peptide data mining: from virtual design to knowledge extraction. Proceedings of the 8th annual conference on Genetic and evolutionary computation: 297 - 298 (2006).
ENPDA: ENPDA is a de novo automated drug design solution. In ENPDA drug design process, the user specifies the protein receptor surface patch where ligands are going to be designed. Therefore, using an evolutionary computation optimization kernel, ENPDA designs new molecules that bind to the specified protein receptor surface patch. If the initial evolutionary population is randomly initialized, the process is known as de novo drug design, otherwise, if the population is initialized based on a given scaffold, the process is known as virtual combinatorial chemistry.
- I. Belda, X. Llorà and E. Giralt. Evolutionary algorithms and de novo peptide design. Soft Comput. 10(4): 295-304 (2006)
- I. Belda, S. Madurga, X. Llorà, M. Martinell, T. Tarragó, M. G. Piqueras, E. Nicolá and E. Giralt. ENPDA: an evolutionary structure-based de novo peptide design algorithm. J. Comput. Aided. Mol. Des. 19(8): 585-601 (2005)