A virtual 3-D chemical database for high energy molecules in South Korea: MS-HEMs

摘要

A pioneering version of an on-line management system for high-energy molecules (MS-HEMs) was developed by the ADD and BMDRC in South Korea. The current system can manage the physicochemical and explosive properties of virtual and existing HEMs. The on-line MS-HEMs consist of three main routines: management, calculation, and search. The management routine contains a user-friendly interface to store and manage molecular structures and other properties of the new HEMs. The calculation routine automatically calculates a number of compositional and topological molecular descriptors when a new HEM is stored in the MS-HEMs. Physical properties, such as the heat of formation and density, can also be calculated using group additivity methods. In addition, the calculation routine for the impact sensitivity can be used to obtain the safety nature of new HEMs. The impact sensitivity was estimated in a knowledge-based manner using in-house neural network code. The search routine enables general users to find an exact HEM and its properties by sketching a 2D chemical structure, or retrieve HEMs and their properties by giving a range of properties. These on-line MS-HEMs are expected be powerful tool for deriving novel promising HEMs.