Virtual Compound Libraries in Computer-Assisted Drug Discovery

The use of virtual compound libraries in computer-assisted drug discovery has gained in popularity and has already lead to numerous successes. Here, we examine key static and dynamic virtual library concepts that have been developed over the past decade. To facilitate the search for new drugs in the vastness of chemical space, there are still several hurdles to overcome, including the current difficulties in screening and parsing efficiency and the need for more reliable vendors and accurate synthesis prediction tools. These challenges should be tackled by both the developers of virtual libraries and by their users, in order for the exploration of chemical space to live up to its potential.