A system architecture assisting user trial-and-error process in in-silico drug design

Screening on computers, or in-silico screening, has the potential to dramatically reduce the total cost and time required for the whole drug design process. Recently, a variety of in-silico screening systems has been reported on literatures. Nonetheless, scientists still have much difficulty in benefiting from such systems. The reason can be explained from the fact that scientists' trial-and-error consideration, whose purpose is to precisely describe molecules on a computer, in prior to in-silico screening stage takes a long time. We present a flexible user-support environment that assists in scientists' trial-and-error consideration with a "trial set" concept. On this environment, scientists utilize the trial set to easily complete a sequence of tasks accompanied with parameter changes. The experiment in this paper shows that the first prototype system featured by this trial set effectively works. Furthermore, we describe the future plan of the system.