[HTML][HTML] A multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homology

JD Durrant, RE Amaro, L Xie… - PLoS computational …, 2010 - journals.plos.org
Conventional drug design embraces the “one gene, one drug, one disease” philosophy.
Polypharmacology, which focuses on multi-target drugs, has emerged as a new paradigm in …

Advances in computational polypharmacology

C Feldmann, J Bajorath - Molecular Informatics, 2022 - Wiley Online Library
In drug discovery, polypharmacology encompasses the use of small molecules with defined
multi‐target activity and in vivo effects resulting from multi‐target engagement. Multi‐target …

Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein–ligand recognition process

KC Sivakumar, J Haixiao, CB Naman… - Drug Development …, 2020 - Wiley Online Library
The designing of drugs that can simultaneously affect different protein targets is one novel
and promising way to treat complex diseases. Multitarget drugs act on multiple protein …

[HTML][HTML] 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 …

Computational polypharmacology: a new paradigm for drug discovery

R Chaudhari, Z Tan, B Huang… - Expert opinion on drug …, 2017 - Taylor & Francis
Introduction: Over the past couple of years, the cost of drug development has sharply
increased along with the high rate of clinical trial failures. Such increase in expenses is …

Robust ligand-based modeling of the biological targets of known drugs

AE Cleves, AN Jain - Journal of medicinal chemistry, 2006 - ACS Publications
Systematic annotation of the primary targets of roughly 1000 known therapeutics reveals that
over 700 of these modulate approximately 85 biological targets. We report the results of …

[HTML][HTML] Drug-target and disease networks: polypharmacology in the post-genomic era

A Masoudi-Nejad, Z Mousavian, JH Bozorgmehr - In silico pharmacology, 2013 - Springer
With the growing understanding of complex diseases, the focus of drug discovery has shifted
away from the well-accepted “one target, one drug” model, to a new “multi-target, multi-drug” …

[HTML][HTML] Multi-target pharmacology: possibilities and limitations of the “skeleton key approach” from a medicinal chemist perspective

A Talevi - Frontiers in pharmacology, 2015 - frontiersin.org
Multi-target drugs have raised considerable interest in the last decade owing to their
advantages in the treatment of complex diseases and health conditions linked to drug …

Predicting targeted polypharmacology for drug repositioning and multi-target drug discovery

X Liu, F Zhu, XH Ma, Z Shi, SY Yang… - Current medicinal …, 2013 - ingentaconnect.com
Prediction of polypharmacology of known drugs and new molecules against selected
multiple targets is highly useful for finding new therapeutic applications of existing drugs …

The role of fragment-based and computational methods in polypharmacology

G Bottegoni, AD Favia, M Recanatini, A Cavalli - Drug discovery today, 2012 - Elsevier
Polypharmacology-based strategies are gaining increased attention as a novel approach to
obtaining potentially innovative medicines for multifactorial diseases. However, some within …