Our website www.gdb.unibe.ch offers a variety of tools to assist medicinal chemists in designing and evaluating drug molecules. At the design stage, our chemical universe databases GDB11, GDB13, GDB17, FDB17, and GDB4c offer exhaustive lists of possible molecules. These have been produced by systematic enumeration following simple rules of chemical stability and synthetic feasibility, whilst offering vast potential for innovation. These databases can be downloaded, or directly searched online by fingerprint similarity using our MQN and SMIfp fingerprints. We also offer multi-fingerprint similarity browsers to search ZINC (purchasable compounds) and ChEMBL (bioactive compounds). At the stage of evaluating drug molecules, our polypharmacology browsers PPB and PPB2 can be used to predict off-targets of any hit molecule based on ChEMBL data. We also propose general tools to support the exploration of large chemical databases such as: Faerun, capable of mapping large data sets, such as all patented molecules from SureChEMBL in a 3D-chemical space; SmilesDrawer, to draw molecular structures from SMILES in a web-browser without server communication; WebMolCS, to create 3D-chemical space maps of any data set defined by the user; MHFP6, a new fingerprint to compare molecules by circular substructures, outperforming ECFP4 in drug analog searches and suitable for big data settings; a Virtual Reality Chemical Space to explore DrugBank; and the chemistry learning game, to acquire better understanding of structural formulas.

Exploring chemical space at gdb.unibe.ch

2019 Spring National Meeting

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