Molpher is a scalable interactive software for the continuous exploration of the chemical space. Molpher is based on a novel method of "molecular morphing", which systematically explores the chemical space by applying small structural changes (e.g., add and remove atom or bond, change atom type, etc.) to the starting molecule in order to continuously "morph" its structure to the target molecule. Molpher thus generates a library of compounds covering small yet relevant subset of the chemical space. We suggest that compounds encountered along the path provide valuable starting points for other experiments (either in silico, or in vitro/in vivo) assessing their biological activities. In addition, our method can be used as a useful tool for the study of the properties of the chemical space.
|Participants||Daniel Svozil, David Hoksza|
|Partners||SIRET, Laboratory of Cell Differentiation|