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.

Fingerprint Generation — Toolkits -- Cpp

The Concept of Partial Shape Similarity

Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces

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

The Polymorphic Mind

Exploring the Geometries of Molecular Interactions

An overlooked parameter in coronary slow flow phenomenon: whole blood viscosity

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

From a Protein Name to a Druggability Estimation in just 4 Clicks

Matthias Rarey

A Telescope for Chemical Space: SpaceProp2 is out

Molecular Fingerprint Screening in Trillion-Sized Chemical Spaces

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

Neural graph fingerprint — Organize everything I know documentation

Cerebrospinal Fluid Pharmacology: An Improved Pharmacology