1. A method in a computer for predicting activity of molecules with respect to a chemical function based on known activities of a plurality of molecules, said molecules each having one or more conformations and orientations, each combination of a conformation and an orientation defining a pose of a molecule, said method comprising: (a) operating a computer to define one or more poses of each molecule as the initial poses of an initial training set; (b) operating a computer to construct a model in said computer with parameters for predicting activity of poses with respect to said chemical function and setting model parameter values; (c) operating a computer to predict the activities of at least some of said initial poses in the initial training set using the model and said model parameter values and comparing the predicted activities of initial poses of molecules to results of a set of actual tests for such activities of such molecules; (d) modifying said model parameter values in a computer based on a prior comparison between predicted activities of poses in the initial or an updated training set and said results of a set of actual tests for such activities to minimize the differences between the predicted activities of said at least some of the poses of molecules in such set and said results of a set of actual tests for such activities of such molecules, and modifying or selecting poses of the molecules to obtain an updated training set of enhanced poses with higher predictive value than poses prior to the modifying step; (e) operating said computer to use the model and modified model parameters values to predict the activity of a molecule not in the training set, and having unknown activity; and (f) visually displaying using computer graphics, in response to said conditionally modified model, a representation of a second new molecule not in the training set, and having unknown activity.