Molecular fingerprints represent molecules by bit strings and belong to the most frequently used, most central methods of cheminformatics. They form the backbone for fast access to molecules in databases, machine learning with molecules and many tools based on topological molecular similarity.
Galileo: Three-dimensional searching in large combinatorial fragment spaces on the example of pharmacophores
Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures, Theoretical and Computational Chemistry, ChemRxiv
Understanding Filter Pattern Collections with SMARTScompare
Object Detection Video
Galileo: Three-dimensional searching in large combinatorial
SpaceLight: A Spotlight on the Analog Hunter for Chemical Spaces • BioSolveIT
How to Search (Maximum Common) Substructures in 30 billion Compounds on a Laptop
Frontiers Improvement of Prediction Performance With Conjoint Molecular Fingerprint in Deep Learning
Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development, Journal of Cheminformatics
Stefan Bietz received the CIC-Award for Computational Chemistry
GitHub - LPDI-EPFL/masif: MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
Launching Digital Natural Sciences in Hamburg
