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 …

Natural compounds constitute a rich resource of potential small molecule therapeutics.
While experimental access to this resource is limited due to its vast diversity and difficulties …

Polypharmacology is receiving increasing attention in the pharmaceutical industry, since
finding new targets of a compound is useful not only for anticipating possible side effects but …

Bridging chemical and biological space is the key to drug discovery and development.
Typically, cheminformatics methods operate under the assumption that similar chemicals …

Drug structures may be quantitatively compared based on 2D topological structural
considerations and based on 3D characteristics directly related to binding. A framework for …

A primary goal of 3D similarity searching is to find compounds with similar bioactivity to a
reference ligand but with different chemotypes, ie,“scaffold hopping”. However, an adequate …

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 …

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 …

We developed a novel approach called SHAFTS (SHA pe-F ea T ure S imilarity) for 3D
molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid …

Similarity is a subjective and multifaceted concept, regardless of whether compounds or any
other objects are considered. Despite its intrinsically subjective nature, attempts to quantify …