| 摘要 |
Systems and methods for generating and/or characterizing molecules. One aspect of the invention is generally directed to the generation of new compounds, using a starting compound and "growing" the compound by adding fragments to the starting compound. In one set of embodiments, a set of existing compounds is identified by fragments forming the compounds, and the connectivities between the fragments. A distribution of such connections then is used to build a matrix of probability elements, which can then be used in some cases to generate new compounds. In certain instances, such generated compounds may have some similar characteristics to the set of existing compounds (e.g., drug-like characteristics, ease of synthesis, or the like). Another aspect of the invention generally relates to the characterization of compounds. For example, a set of compounds may be scored for various descriptors (e.g., number of rings, connectivity of fragments forming the compound, or the like), and the scores combined in some manner. For instance, in one set of embodiments, the scores may be combined in a weighted sum, which may then be compared against a standard (e.g., against a threshold score) to characterize the compounds. |
