Cover Picture: PubChem and ChEMBL beyond Lipinski (Mol. Inf. 5/2019)

Cover Picture.

Cover (EMBO Mol. Med. 7/2013)

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

The MQN-mapplet is a Java application giving access to the structure of small molecules in large databases via color-coded maps of their chemical space. These maps are projections from a 42-dimensional property space defined by 42 integer value descriptors called molecular quantum numbers (MQN), which count different categories of atoms, bonds, polar groups, and topological features and categor...

5. Lipinski

Despite over a century of applying organic synthesis to the search for drugs, we are still far from even a cursory examination of the vast number of possible small molecules that could be created. Indeed, a thorough examination of all ‘chemical space’ is practically impossible. Given this, what are the best strategies for identifying small molecules that modulate biological targets? And how mig...

Vertex Cover Reconfiguration and Beyond

In the Vertex Cover Reconfiguration (VCR) problem, given graph G = (V,E), positive integers k and `, and two vertex covers S and T of G of size at most k, we determine whether S can be transformed into T by a sequence of at most ` vertex additions or removals such that each operation results in a vertex cover of size at most k. Motivated by recent results establishing the W[1]-hardness of VCR w...