RT Journal Article
SR Electronic
T1 MolMeDB: Molecules on Membranes Database
JF bioRxiv
FD Cold Spring Harbor Laboratory
SP 472167
DO 10.1101/472167
A1 Jakub Juračka
A1 Martin Šrejber
A1 Michaela Melíková
A1 Václav Bazgier
A1 Karel Berka
YR 2019
UL http://biorxiv.org/content/early/2019/05/20/472167.abstract
AB Biological membranes act as barriers or reservoirs for many compounds within the human body. As such, they play an important role in pharmacokinetics and pharmacodynamics of drugs and other molecular species. Until now, most membrane/drug interactions have been inferred from simple partitioning between octanol and water phases. However, the observed variability in membrane composition and among compounds themselves stretches beyond such simplification as there are multiple drug-membrane interactions. Numerous experimental and theoretical approaches are used to determine the molecule-membrane interactions with variable accuracy, but there is no open resource for their critical comparison. For this reason, we have built Molecules on Membranes Database (MolMeDB), which gathers data about over 3600 compound-membrane interactions including partitioning, penetration, and positioning. The data have been collected from scientific articles published in peer-reviewed journals and complemented by inhouse calculations from high-throughput COSMOmic approach to set up a baseline for further comparison. The data in MolMeDB are fully searchable and browsable by means of name, SMILES, membrane, method, or dataset and we offer the collected data openly for further reuse and we are open to further additions. MolMeDB can be a powerful tool that could help researchers better understand the role of membranes and to compare individual approaches used for the study of molecule/membrane interactions.Database URL: http://molmedb.upol.cz.