CSFP - A New Molecular Fingerprint

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.

Exploring the Geometries of Molecular Interactions

Object Detection Video

Database fingerprint (DFP): an approach to represent molecular databases, Journal of Cheminformatics

A Telescope for Chemical Space: SpaceProp2 is out

CSFP - A New Molecular Fingerprint

Hot Off The Press: JCIM Special Issue Machine Learning in Drug Discovery

The Polymorphic Mind

Squeezed Me? Berry Nearly.

Squeezed Me? Berry Nearly.

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures, Theoretical and Computational Chemistry, ChemRxiv

SpaceLight - New Similarity Searching for the Chemical Space Era

EDIAScorer Tool Now Available