Over the last decade, increasing interest has been attracted towards the application of
artificial intelligence (AI) technology for analyzing and interpreting the biological or genetic …

Polypharmacology is a concept where a molecule can interact with two or more targets
simultaneously. It offers many advantages as compared to the conventional single-targeting …

In recent years, even with remarkable scientific advancements and a significant increase of
global research and development spending, drugs are frequently withdrawn from markets …

Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

PharmMapper is a web server for drug target identification by reversed pharmacophore
matching the query compound against an annotated pharmacophore model database …

Highlights•Polypharmacology and its exploitation for drug discovery is drawing increasing
interest.•Computational approaches have great potential for predicting the …

Here we report PPB2 as a target prediction tool assigning targets to a query molecule based
on ChEMBL data. PPB2 computes ligand similarities using molecular fingerprints encoding …

Target deconvolution is a vital initial step in preclinical drug development to determine
research focus and strategy. In this respect, computational target prediction is used to …

Background Several web-based tools have been reported recently which predict the
possible targets of a small molecule by similarity to compounds of known bioactivity using …

The chemical universe database GDB-17 contains 166.4 billion molecules of up to 17 atoms
of C, N, O, S, and halogens obeying rules for chemical stability, synthetic feasibility, and …