Results 1 to 10 of about 7,381 (220)

Computational polypharmacology comes of age [PDF]

Frontiers in Pharmacology, 2015
No ...
Giulio eRastelli, Luca ePinzi
doaj   +6 more sources

Mining significant substructure pairs for interpreting polypharmacology in drug-target network. [PDF]

PLoS ONE, 2011
A current key feature in drug-target network is that drugs often bind to multiple targets, known as polypharmacology or drug promiscuity. Recent literature has indicated that relatively small fragments in both drugs and targets are crucial in forming ...
Ichigaku Takigawa, Koji Tsuda, Hiroshi Mamitsuka   +2 more
doaj   +6 more sources

Systematic polypharmacology and drug repurposing via an integrated L1000-based Connectivity Map database mining [PDF]

Royal Society Open Science, 2018
Drug repurposing aims to find novel indications of clinically used or experimental drugs. Because drug data already exist, drug repurposing may save time and cost, and bypass safety concerns.
Pei-Ming Yang
exaly   +2 more sources

De novo generation of multi-target compounds using deep generative chemistry [PDF]

Nature Communications
Polypharmacology drugs—compounds that inhibit multiple proteins—have many applications but are difficult to design. To address this challenge we have developed POLYGON, an approach to polypharmacology based on generative reinforcement learning.
Brenton P. Munson, Michael Chen, Audrey Bogosian, Jason F. Kreisberg, Katherine Licon, Ruben Abagyan, Brent M. Kuenzi, Trey Ideker   +7 more
doaj   +2 more sources

The computationally guided design of selective targeters of multiple proteins (STaMPs) as a new opportunity for small molecule drug discovery [PDF]

Frontiers in Pharmacology
Polypharmacology has long been an aspect of drug design for small molecules, and the multi-target pursuit has frequently behaved more akin to divine chance rather than controllable science.
Thomas M. Kaiser
doaj   +2 more sources

AI-Driven Polypharmacology in Small-Molecule Drug Discovery [PDF]

International Journal of Molecular Sciences
Abdelsayed M.
exaly   +2 more sources

Betulin, a Newly Characterized Compound in Acacia auriculiformis Bark, Is a Multi-Target Protein Kinase Inhibitor

Molecules, 2021
The purpose of this work is to investigate the protein kinase inhibitory activity of constituents from Acacia auriculiformis stem bark. Column chromatography and NMR spectroscopy were used to purify and characterize betulin from an ethyl acetate soluble ...
Augustine A. Ahmadu, Claire Delehouzé, Anas Haruna, Lukman Mustapha, Bilqis A. Lawal, Aniefiok Udobre, Blandine Baratte, Camilla Triscornia, Axelle Autret, Thomas Robert, Jeannette Chloë Bulinski, Morgane Rousselot, Mélanie Simoes Eugénio, Marie-Thérèse Dimanche-Boitrel, Jacobus P. Petzer, Lesetja J. Legoabe, Stéphane Bach   +16 more
doaj   +1 more source

Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge.

PLoS Computational Biology, 2021
A continuing challenge in modern medicine is the identification of safer and more efficacious drugs. Precision therapeutics, which have one molecular target, have been long promised to be safer and more effective than traditional therapies. This approach
Zhaoping Xiong, Minji Jeon, Robert J Allaway, Jaewoo Kang, Donghyeon Park, Jinhyuk Lee, Hwisang Jeon, Miyoung Ko, Hualiang Jiang, Mingyue Zheng, Aik Choon Tan, Xindi Guo, Multi-Targeting Drug DREAM Challenge Community, Kristen K Dang, Alex Tropsha, Chana Hecht, Tirtha K Das, Heather A Carlson, Ruben Abagyan, Justin Guinney, Avner Schlessinger, Ross Cagan   +21 more
doaj   +1 more source

Rewiring Drug Research and Development through Human Data-Driven Discovery (HD³)

Pharmaceutics, 2023
In an era of unparalleled technical advancement, the pharmaceutical industry is struggling to transform data into increased research and development efficiency, and, as a corollary, new drugs for patients.
David B. Jackson, Rebecca Racz, Sarah Kim, Stephan Brock, Keith Burkhart   +4 more
doaj   +1 more source

Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning

Biomolecules, 2020
Predicting compounds with single- and multi-target activity and exploring origins of compound specificity and promiscuity is of high interest for chemical biology and drug discovery. We present a large-scale analysis of compound promiscuity including two
Christian Feldmann, Dimitar Yonchev, Jürgen Bajorath   +2 more
doaj   +1 more source