Medicinal polypharmacology: Exploration and exploitation of the polypharmacolome in modern drug development

Polypharmacology guided drug repositioning approach for SARS-CoV2

(2023) Esther Jamir et al.   PLoS One

Developing kinase inhibitors for malaria: an opportunity or liability?

(2023) Koketso S.P. Mogwera et al.   TRENDS IN PARASITOLOGY

Polypharmacology-based kinome screen identifies new regulators of KSHV reactivation

(2023) Annabel T. Olson et al.   PLoS Pathogens

A curated binary pattern multitarget dataset of focused ATP-binding cassette transporter inhibitors

(2022) Sven Marcel Stefan et al.   Scientific Data

Physicochemistry shapes bioactivity landscape of pan-ABC transporter modulators: Anchor point for innovative Alzheimer's disease therapeutics

(2022) Vigneshwaran Namasivayam et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

A Novel Huntington’s Disease Assessment Platform to Support Future Drug Discovery and Development

(2022) Jingyun Wu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Minimal screening requirements for identifying highly promiscuous kinase inhibitors

(2021) Jürgen Bajorath   Future Medicinal Chemistry

C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors

(2021) Vigneshwaran Namasivayam et al.   JOURNAL OF MEDICINAL CHEMISTRY

Scaffold fragmentation and substructure hopping reveal potential, robustness, and limits of computer-aided pattern analysis (C@PA)

(2021) Vigneshwaran Namasivayam et al.   Computational and Structural Biotechnology Journal

Structural feature-driven pattern analysis for multitarget modulator landscapes

(2021) Vigneshwaran Namasivayam et al.   BIOINFORMATICS

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

Systematic assessment of fragment identification for multi‐target drug design

(2020) Steffen Brunst et al.   ChemMedChem

Multi-target ABC transporter modulators: what next and where to go?

(2019) Sven Marcel Stefan   Future Medicinal Chemistry

PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation

(2018) Conrad Stork et al.   Future Medicinal Chemistry

Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds

(2018) Ewgenij Proschak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Improving the efficacy-safety balance of polypharmacology in multi-target drug discovery

(2017) Balaguru Ravikumar et al.   Expert Opinion on Drug Discovery

Computational Multitarget Drug Design

(2017) Weilin Zhang et al.   Journal of Chemical Information and Modeling

Polypharmacology: in silico methods of ligand design and development

(2016) Samuel A McKie   Future Medicinal Chemistry

Drug–target interaction prediction via chemogenomic space: learning-based methods

(2014) Zaynab Mousavian et al.   Expert Opinion on Drug Metabolism & Toxicology

Breaking the data barrier in computational medicinal chemistry

(2014) Gisbert Schneider   Future Medicinal Chemistry

Exploiting open data: a new era in pharmacoinformatics

(2014) Daria Goldmann et al.   Future Medicinal Chemistry

Rectifying cancer drug discovery through network pharmacology

(2014) Asfar S Azmi et al.   Future Medicinal Chemistry

Quantification of frequent-hitter behavior based on historical high-throughput screening data

(2014) J Willem M Nissink et al.   Future Medicinal Chemistry

Predictivein silicooff-target profiling in drug discovery

(2014) Friedemann Schmidt et al.   Future Medicinal Chemistry

Polypharmacology: Challenges and Opportunities in Drug Discovery

(2014) Andrew Anighoro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Privileged Structures: Efficient Chemical “Navigators” toward Unexplored Biologically Relevant Chemical Spaces

(2014) Jonghoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polypharmacology – Foe or Friend?

(2013) Jens-Uwe Peters   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Similar Binding Sites to Detect Distant Polypharmacology

(2013) Xavier Jalencas et al.   Molecular Informatics

Comparability of Mixed IC50 Data – A Statistical Analysis

(2013) Tuomo Kalliokoski et al.   PLoS One

Chemogenomics in drug discovery: computational methods based on the comparison of binding sites

(2012) Anna Vulpetti et al.   Future Medicinal Chemistry

The Experimental Uncertainty of Heterogeneous Public Ki Data

(2012) Christian Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY

Reducing safety-related drug attrition: the use of in vitro pharmacological profiling

(2012) Joanne Bowes et al.   NATURE REVIEWS DRUG DISCOVERY

On the origins of drug polypharmacology

(2012) Xavier Jalencas et al.   MedChemComm

Use of secondary structure element information in drug design: polypharmacology and conserved motifs in protein–ligand binding and protein–protein interfaces

(2011) Oliver Koch   Future Medicinal Chemistry

Polypharmacology Directed Compound Data Mining: Identification of Promiscuous Chemotypes with Different Activity Profiles and Comparison to Approved Drugs

(2010) Ye Hu et al.   Journal of Chemical Information and Modeling

Designed Multiple Ligands: An Emerging Anti-HIV Drug Discovery Paradigm

(2009) Peng Zhan et al.   CURRENT PHARMACEUTICAL DESIGN

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology