Lead


Lay summary

Drug discovery is vital to modern medicine. In recent years drug discovery has been seriously hampered by the apparent lack of innovative chemical structures, which are key to the ability to develop new chemical entities. To address this problem, we have carried out an exhaustive enumeration of chemical space for small fragments, and made available the chemical space up to 13 non-hydogen atoms in the form of the database GDB-13, which with 977 million is the largest public databases of structure available today. There has been over 3000 downloads of the database, including from the best cheminformatics laboratories world-wide.Our current research aims at extending GDB, as well as at searching for new small molecule drugs in GDB. The drug discovery part uses virtual screening to identify "virtual hits", i.e. small molecules showing high activity scores in silico. This report summarizes the key advances for the period 3.2011-3.2012.