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.

Frontiers FP-MAP: an extensive library of fingerprint-based molecular activity prediction tools

A Telescope for Chemical Space: SpaceProp2 is out

HYDROCARBON OR BRINE RESERVOIR? CAN MACHINE LEARNING HELP EXPLORATION GEOSCIENTISTS?

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

The Concept of Partial Shape Similarity

CSFP - A New Molecular Fingerprint

Comparing entire crystal structures: structural genetic fingerprinting - CrystEngComm (RSC Publishing) DOI:10.1039/B704177B

Graphical example of the principle of the construction of p K a

Combining multi-dimensional molecular fingerprints to predict the hERG cardiotoxicity of compounds - ScienceDirect

Molecular Modelers Should Know Their Electron Density

Molecules, Free Full-Text

Molecules, Free Full-Text

Molecular fingerprints. The top diagram (A) illustrates structure-based

HYDROCARBON OR BRINE RESERVOIR? CAN MACHINE LEARNING HELP EXPLORATION GEOSCIENTISTS?