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Molpher aims to be a scalable interactive software framework to aid the exploration of the chemical space. Given a source/target molecular pair, Molpher explores their structural neighbourhood via a process called molecular morphing. Molecular morphing generates a path in the chemical space by an iterative application of morphing operators that represent simple structural changes (such as, e.g., add or remove atom). This path consting of molecules called morphs and its surroundings constitutes a virtual chemical library focused on a mechanistic class of compounds given by the characteristics of the source/target pair.

Molecular morphing is developed as a joint cooperation of the Laboratory of Informatics and Chemistry, Institute of Chemical Technology Prague, the SIRET Research Group, Faculty of Mathematics and Physics, Charles University in Prague, and the Laboratory of Cell Differentiation, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic. Molpher offers optimized parallel exploration algorithm, compound logging, dimension-reduced visualization of the chemical space, and interactive widget-based GUI. Codebase is extensible in terms of additional morphing operators, chemical fingerprints, similarity measures and visualization methods.