SYSTEMS AND METHODS FOR PHYSICAL PARAMETER FITTING ON THE BASIS OF MANUAL REVIEW

摘要

Systems and methods for physical parameter fitting include communicating one or more three-dimensional structures for a molecular system exhibiting a physical parameter value. In response, a dichotomous classification consisting of a first or second indication is received from the user of the disclosed systems and methods. The first and second indications being that the one or more three-dimensional structures are respectively deemed to be in a first or second dichotomous structural class with respect to the physical parameter. The physical parameter value is altered based on the received dichotomous classification. This communicating, receiving, and altering is repeated until an exit condition is deemed to exist.