MARS Plus: An Improved Molecular Design Tool for Complex Compounds Involving Ionic, Stereo, and Cis-Trans Isomeric...

Area of Science:

• Computational Chemistry
• Cheminformatics
• Materials Science

Background:

• The original Molecular Assembling and Representation Suite (MARS) is a toolbox for designing organic molecules using integer arrays for representation.
• Existing tools often have limitations in handling complex molecular structures and exploring diverse chemical spaces.

Purpose of the Study:

• To extend the MARS toolbox to handle complex molecular structures, including isomers and ionic species.
• To enhance the coverage of chemical space for exploring molecules with greater chemical and physical diversity.
• To evaluate the capabilities of the extended MARS, termed MARS+, in computer-aided molecular design (CAMD).

Main Methods:

• Extension of the original MARS software to incorporate handling of geometric isomers, stereo isomers, cyclic compounds, and ionic species.
• Implementation of comprehensive molecular structure manipulation operations, both controlled and random, with reversible counterparts.
• Application of MARS+ for the design and enumeration of novel ionic liquids (ILs).

Main Results:

• MARS+ demonstrates an expanded capability to represent and manipulate complex molecular structures beyond the scope of the original MARS.
• The extended suite provides more comprehensive coverage of the chemical space, enabling exploration of diverse molecular properties.
• MARS+ successfully facilitated the design of new ionic liquids, showcasing its utility in targeted molecular design.

Conclusions:

• MARS+ is a powerful and versatile tool for computer-aided molecular design (CAMD) and molecular structure enumeration.
• The enhanced capabilities of MARS+ allow for the generation of a wider range of chemical structures, including complex and ionic compounds.
• MARS+ serves as a valuable asset for researchers seeking to explore novel chemical entities and properties.