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Contents
 
Introduction
Help Videos
Reference Guide
Getting Started
Protein Structure
Molecular Graphics
Slides & ActiveICM
Sequences & Alignments
Protein Modeling
Cheminformatics
Learn and Predict
 Learn
 Predict
 Fingerprint Methods
 3D QSAR
 Theory
Docking
Virtual Screening
MolScreen
3D Ligand Editor
Tables and Plots
Local Databases
ICM-Scarab
KNIME
Tutorials
FAQs
 
Index
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11.3 Fingerprint Methods
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MolSoft's Fingerprints MolSoft has developed a proprietary method for generating hashed chemical fingerprints used in chemical search, similarity calculations and QSAR. ICM fingerprints do not use any pre-defined set of fragments. Instead, ICM enumerates all possible linear and some non-linear fragments (circular and triangular) up to a certain size and hash them into a result vector. Equal fragments always get the same position in the vector and fingerprints can be either binary (presence or absence of a fragment) or counted (number of fragment occurrences is counted). The method includes 2D pharmacophore fingerprints whereby Euclidian 3D distance is replaced by number of bonds between atoms to make it applicable to the 2D structures directly.

Additional information on Chemical Fingerprint properties can be read here: http://www.molsoft.com/man/fingerprints.html

Extended Connectivity FingerPrints (ECFP) We also support Extended Connectivity FingerPrints (ECFP).


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