Chemical structural novelty: on-targets and off-targets
Drug structures may be quantitatively compared based on 2D topological structural
considerations and based on 3D characteristics directly related to binding. A framework for …
considerations and based on 3D characteristics directly related to binding. A framework for …
One-dimensional molecular representations and similarity calculations: methodology and validation
Drug discovery research is increasingly dedicated to biological screening on a massive
scale, which seems to imply a basic rejection of many computer-assisted techniques …
scale, which seems to imply a basic rejection of many computer-assisted techniques …
Bridging chemical and biological space:“target fishing” using 2D and 3D molecular descriptors
Bridging chemical and biological space is the key to drug discovery and development.
Typically, cheminformatics methods operate under the assumption that similar chemicals …
Typically, cheminformatics methods operate under the assumption that similar chemicals …
Similarity and dissimilarity: a medicinal chemist's view
H Kubinyi - Perspectives in Drug Discovery and Design, 1998 - Springer
Several 3D approaches discussed in this volume describe methods for the analysis and
quantitative description of chemical similarity. The underlying concept is that chemical …
quantitative description of chemical similarity. The underlying concept is that chemical …
Computational polypharmacology comes of age
G Rastelli, L Pinzi - Frontiers in pharmacology, 2015 - frontiersin.org
In the last years, the “one target, one drug” paradigm that has traditionally dominated drug
discovery has been deeply challenged by the evidence that small molecules interact …
discovery has been deeply challenged by the evidence that small molecules interact …
Modeling approaches for ligand-based 3D similarity
G Tresadern, D Bemporad - Future Medicinal Chemistry, 2010 - Taylor & Francis
3D ligand-based similarity approaches are widely used in the early phases of drug
discovery for tasks such as hit finding by virtual screening or compound design with …
discovery for tasks such as hit finding by virtual screening or compound design with …
Exploring Structure–Activity Relationships with Three‐Dimensional Matched Molecular Pairs—A Review
A matched molecular pair (MMP) consists of two small molecules that differ by a few atoms
only. The minor structural difference between the molecules allows a detailed analysis of …
only. The minor structural difference between the molecules allows a detailed analysis of …
Methods of molecular shape similarity and topological shape design
PG Mezey - Molecular similarity in drug design, 1995 - Springer
The shape of molecules has an important role in biochemical processes. Molecular shape
effects in the vicinity of a given functional group can both enhance and hinder the reactivity …
effects in the vicinity of a given functional group can both enhance and hinder the reactivity …
Many structurally related drugs bind different targets whereas distinct drugs display significant target overlap
Y Hu, J Bajorath - RSC advances, 2012 - pubs.rsc.org
Currently available drugs and bioactive compounds have been subjected to a detailed
analysis of their structural and target relationships. When single rings are excluded from …
analysis of their structural and target relationships. When single rings are excluded from …
ChemMapper: a versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method
ChemMapper is an online platform to predict polypharmacology effect and mode of action
for small molecules based on 3D similarity computation. ChemMapper collects> 350 000 …
for small molecules based on 3D similarity computation. ChemMapper collects> 350 000 …