A Method for Generating Molecular Combinatorial Libraries of Energetic Compounds Based on Smile Formula

Abstract

The invention relates to a novel method for generating a molecular combinatorial library of energetic compounds based on smile chemical expressions. The method generates a series of bicyclic, tricyclic and polycyclic compound molecules according to the molecular structure information of monocyclic compounds, and can be used at the active site Click for substituent substitution. In this method, both monocyclic molecules and substituent groups are described by smile-based expressions. It has been verified that this method has a good effect of generating molecular combinatorial libraries of energetic compounds. By using the C++ language to develop the application of this method, the corresponding polycyclic compound molecules can be quickly and accurately generated, which has a good application prospect in the high-throughput screening of energetic compound molecules, especially for the early prediction of energetic compounds that have not yet been synthesized. The detonation performance of compounds assists researchers in selecting compounds with better detonation performance for synthesis and related testing, thereby greatly reducing the waste of manpower and material resources and improving the efficiency of molecular research and development of energetic materials.

Description

Technical field [0001] The invention relates to a novel method for generating a molecular combinatorial library of energetic compounds based on a smile formula. It is suitable for generating a series of bicyclic, tricyclic, and polycyclic compound molecules based on the molecular structure information of monocyclic compounds, and substitution of substituents at the active site. Background technique [0002] Since the advent of energetic compounds in the nineteenth century, the design of new energetic compounds has been following the model of designing by designers with a large amount of experience and synthesizers in large numbers, and then screening for energetic compounds with excellent performance. The development of new energetic compounds is time-consuming, laborious, and lacks the necessary theoretical basis, which is blind to a certain extent. The above factors determine that the current design and development of energetic compounds lack innovation, and it is difficult to...

AI Technical Summary

Problems solved by technology

The development of new energetic compounds is time-consuming, laborious, and lacks the necessary theoretical basis, which has a certain degree of blindness

The above factors determine that the current design and development of energetic compounds lacks innovation, and it is also difficult to meet the current needs of weapons and ammunition for new energetic compounds

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