Abstract: A computer-based method of generating a descriptor of a three-dimensional object wherein the following steps are performed for each of a set of one or more cages and for each of one or more properties: (i) enclosing entirely the three-dimensional object in the cage, (ii) for each property, while keeping the three-dimensional object entirely enclosed in the cage by varying one or more dimensions of the cage, minimizing the interaction value resulting from the interaction between the three dimensional object and the cage by changing the relative orientation between the three-dimensional object and the cage, and (iii) assigning each of the obtained minimized interaction values to a distinct position in the descriptor.

Abstract: A computer-based method and system of evolving a virtual molecule with a set of desired properties is described that begins with extracting fragments from existing molecules and labeling those fragments. Connectivity rules existing between the fragments in the existing molecules are determined followed by combining these fragments according to the connectivity rules. The molecules generated by the combination are evaluated and some are selected for modification. The evaluation and modification steps are repeated for the selected molecules until either 1) a target evaluation value is achieved or 2) the evaluation step has been performed a predefined number of times.

Abstract: A computer-based method of generating a descriptor of a three-dimensional object wherein the following steps are performed for each of a set of one or more cages and for each of one or more properties: (i) enclosing entirely the three-dimensional object in the cage, (ii) for each property, while keeping the three-dimensional object entirely enclosed in the cage by varying one or more dimensions of the cage, minimizing the interaction value resulting from the interaction between the three dimensional object and the cage by changing the relative orientation between the three-dimensional object and the cage, and (iii) assigning each of the obtained minimized interaction values to a distinct position in the descriptor.