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  • New features of ChEMBL database v15: toward a full characterization of drug mechanism of action

    Recently we worked with the last version of ChEMBL database (v15) and we were very impressed by the amount of data handled by it and by the new features introduced.

    ChEMBL database is a manually curated chemical database maintained by the European Bioinformatics Institute (EBI). It contains drug-like compounds, macromolecular biological targets and bioactivity data. Moreover a lot of additional information on both ligand and protein spaces is present.
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    10/05/2013 | Tags:

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    Intelligent Pharma
  • We should rely more on SMILES! :-)

    The chemical structure stores implicitly all the information about a molecule. With the structure of a molecule and the proper amount of knowledge we can predict all the properties of that molecule. Chemical structures can be encoded into different representation types whose explicit and implicit information level varies enough. The most information-explicit molecular representation is the 3D one. This describe the topography of the molecule, explaining how the atoms are arranged and connected in the 3D space, depicting a molecule in a specific conformation. A less information explicit representation is the 2D one. This describe the topology of the molecule, namely how the atoms are connected and by which type of bond. It not contains any information about molecular conformation.
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  • Computational approaches in drug discovery - Why?

    It is inevitable that computational results in many scientific fields have to be validated experimentally, raising the question why to apply chemioinformatics in drug discovery. Generally speaking, the two main reasons for using computational approaches in drug discovery are to increase the success of achieving an active substance and also to accelerate the process. This should be the result of a “computationally guided” drug design project, or do you think that this is too much of a simplification?
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