251. The octet rule in chemical space: generating virtual molecules
- Author
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Rafel Israels, Jan Hamaekers, Astrid Maaß, and Publica
- Subjects
FOS: Physical sciences ,010402 general chemistry ,01 natural sciences ,Catalysis ,Inorganic Chemistry ,User-Computer Interface ,Physics - Chemical Physics ,0103 physical sciences ,Drug Discovery ,Molecule ,Octet rule ,Physical and Theoretical Chemistry ,Molecular Biology ,Group key ,Chemical Physics (physics.chem-ph) ,High prevalence ,010304 chemical physics ,Basis (linear algebra) ,Organic Chemistry ,General Medicine ,Chemical space ,0104 chemical sciences ,Unexpected finding ,Quantum Theory ,Algorithm ,Information Systems ,Generator (mathematics) - Abstract
We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chemical space. One first unexpected finding is the high prevalence of dipolar structures among generated molecules., 24 pages, 10 figures
- Published
- 2017