openbabel Archive

  • The goal of drug discovery is to find potent and selective inhibitors for particular targets. A good ligand thus should be small (for better bio-availability) and potent. 
The larger is [...]

    Does size matter?

    The goal of drug discovery is to find potent and selective inhibitors for particular targets. A good ligand thus should be small (for better bio-availability) and potent. The larger is [...]

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  • Many bindign affinity prediction methods, such as scores and QSAR models,  rely on availability of accurate information on binding constants. The figure on the left is a result of [...]

    How good are biological data – II: Trombine, GSK, GPCR

    Many bindign affinity prediction methods, such as scores and QSAR models, rely on availability of accurate information on binding constants. The figure on the left is a result of [...]

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  • A correlation between predicted and expermentally measured values of biological activity is a natural measure of  a model quality. For instance, QUANTUM docking software calculates binding free energies, which [...]

    How good are biological experiments? HERG binding data analysis

    A correlation between predicted and expermentally measured values of biological activity is a natural measure of a model quality. For instance, QUANTUM docking software calculates binding free energies, which [...]

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