The art of designing novel bioactive compounds requires medicinal chemist's intuitivity and expertise paired with well-performing computational tools.  The most important software's tasks are the search for novel molecules as well as the estimate of their usefulness in the context of a drug design endeavor. We developed two software components � ReCore and Hyde � that allow the implementation of an interactive design process.  ReCore is the manipulating engine which enables the user to extract cores from a molecule, merge, link or grow fragments in active sites, under pharmacophore constraints, if desired. Since an indexed database of fragments is used, retrieval of results is interactively fast. Hyde is a new binding energy assessment tool parameterized only on atomic increments of logP. Due to its generic form, it works on a wide range of different proteins. We describe the scientific background for both approaches and give some application examples.

Tools for an interactive design of novel molecules

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.