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METHOD, SYSTEM, AND COMPUTER PROGRAM PRODUCT FOR IDENTIFYING BINDING CONFORMATIONS OF CHEMICAL FRAGMENTS AND BIOLOGICAL MOLECULES
METHOD, SYSTEM, AND COMPUTER PROGRAM PRODUCT FOR IDENTIFYING BINDING CONFORMATIONS OF CHEMICAL FRAGMENTS AND BIOLOGICAL MOLECULES
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机译:用于鉴定化学片段和生物分子的结合构象的方法,系统和计算机程序产品
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摘要
A new approach to identifying binding conformations of chemical fragments and biological molecules is presented, in which fragment poses are explored in a systematic fashion. In an embodiment, for each pose, a fast computation is performed of the fragment interaction with the biological molecule using interpolation on a grid. Once the energies of fragment poses are computed, thermodynamical quantities such as binding affinity, binding enthalpy, and binding entropy are computed by direct sum over fragment poses. Using the present invention, it is possible to navigate fragment configuration space to identify separate binding modes. The present invention can be used to scan an entire biological molecule to identify possible binding pockets, or it can be used for localized explorations limited to interesting areas of known binding pockets.
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