free cheminformatics web tools for medicinal chemists
Craig plot 2.0
an interactive navigation in the property space of over 6000 organic substituents.
Described in
J. Cheminformatics 12:8 (2020)
Calculation of
Hammett sigma constants
and Hansch hydropbobicity substituent parameters.
Described in
Chemistry-Methods 2, e202200041 (2022)
The web tool for
identification of bioisosteric scaffolds
by Scaffold Keys. The hits may be colored by their preferences for various target classes or by their synthetic availability.
Described in
ChemRxiv 13525457 (2021)
Magic Rings
interactive navigation in the chemical and target space of 40,000 rings extracted from 1 billion molecules.
Described in
J. Cheminf. Model. 62, 2164 (2022)
Ring replacement recommender.
A web tool suggesting ring replacements that have a significant chance of improved biological activity.
Described in
Eur. J. Med. Chem. 238, 114483 (2022)
Molecule Cloud
- interactive generation of molecular images in the form of Molecule Cloud. Several visualization options are available.
Described in
J. Cheminformatics 4:12 (2012)
Boronic acid navigator
Interactive navigation in the chemical space of boronic acids.
Described in
Bioorg. & Med. Chem. 117405 (2023)
More to come, watch this space!
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