A computer-aided design system for energetic compounds

Abstract

The invention discloses a computer aided design system of energetic compound. The system comprises a user input module, a file input / output module, a molecular structure conversion module, a display module, a detonation parameter prediction module and a modular combinatorial library generation module. The system also comprises a fragment input module, a structure prescreening module and a physicochemical parameter prediction module. The system is used for carrying out aided design and development on a novel energetic compound molecular structure and has the characteristics of being convenient in use, quick in structure design, high in performance prediction efficiency and the like.

Description

technical field [0001] The invention relates to a computer-aided design system, in particular to a computer-aided design system for energetic compounds. Background technique [0002] Since the 1990s, with the development of computer technology and the development of medicinal chemistry, molecular biology and computational chemistry, computer-aided molecular design has taken the lead in developing into a complete and new research field in the field of medicine, which has greatly promoted the development of medicine. The efficiency of design and new drug development has become an indispensable part of the drug development process. Computer-aided drug design has increased the efficiency of drug design and screening by nearly a thousand times, which has greatly encouraged and driven the development of computer-aided design in other industries (such as petrochemical, energetic materials, etc.), and has achieved remarkable results. For example, the computer-aided design system fo...

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Problems solved by technology

[0003] However, the computer-aided design system for energetic compounds still has the following shortcomings: (1) lack of an intelligent fragment input module, resulting in the need for professionals to write smiles codes for fragments every time when using the molecular combination library generation module for molecular structure design, Inconvenient to use; (2) lack of structure pre-screening function, resulting in too many combined molecular structures, resulting in heavy workload and low efficiency in subsequent screening of molecular structures with excellent performance; (3) lack of large-scale parallel calculation of physicochemical parameters module, so that the density and enthalpy of formation necessary for the prediction of detonation parameters must be predicted on a local computer with slow calculation speed and then directly extract the results or be predicted on other equipment and software and then manually input the results, resulting in slow calculation speed or Inconvenience

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