Journal ArticleDOI
Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules.
TLDR
The Epigenetic Target Profiler (ETP) as discussed by the authors uses a consensus model based on two binary classification models for each target, relying on support vector machines and built on molecular fingerprints of different design.Abstract:
The identification of protein targets of small molecules is essential for drug discovery. With the increasing amount of chemogenomic data in the public domain, multiple ligand-based models for target prediction have emerged. However, these models are generally biased by the number of known ligands for different targets, which involves an under-representation of epigenetic targets, and despite the increasing importance of epigenetic targets in drug discovery, there are no open tools for epigenetic target prediction. In this work, we introduce Epigenetic Target Profiler (ETP), a freely accessible and easy-to-use web application for the prediction of epigenetic targets of small molecules. For a query compound, ETP predicts its bioactivity profile over a panel of 55 different epigenetic targets. To that aim, ETP uses a consensus model based on two binary classification models for each target, relying on support vector machines and built on molecular fingerprints of different design. A distance-to-model parameter related to the reliability of the predictions is included to facilitate their interpretability and assist in the identification of small molecules with potential epigenetic activity. Epigenetic Target Profiler is freely available at http://www.epigenetictargetprofiler.com.read more
Citations
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Journal ArticleDOI
Epigenetic Target Fishing with Accurate Machine Learning Models.
TL;DR: In this article, a large-scale study of 26 318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity was conducted. And the results indicated that the models reported herein have considerable potential to identify small molecules with epigenetics activity.
Journal ArticleDOI
Fisetin as a Senotherapeutic Agent: Biopharmaceutical Properties and Crosstalk between Cell Senescence and Neuroprotection
Osama Elsallabi,Antonia Patruno,Mirko Pesce,Amelia Cataldi,Simone Carradori,Marialucia Gallorini +5 more
TL;DR: In silico pharmacokinetics, pharmacodynamics, and toxicity of fisetin are comprehensively described along with emerging novel drug delivery strategies for the amelioration of this flavonol bioavailability and chemical stability.
Journal ArticleDOI
Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach
TL;DR: The directed-message passing neural network (D-MPNN) ML model using transfer learning outperforms direct-ML and physics-based models on a diverse test set, and the new methods described here are widely applicable to modeling many other structure-property relationships.
Journal ArticleDOI
Advances in the Exploration of the Epigenetic Relevant Chemical Space.
TL;DR: In this paper, the authors review the chemical spaces explored for epigenetic drug discovery and discuss the advances in using structure-activity relationships stored in public chemogenomic databases, and discuss current efforts to chart and identify novel regions of the epigenetic relevant chemical space.
Journal ArticleDOI
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop
Fidele Ntie-Kang,Fidele Ntie-Kang,Fidele Ntie-Kang,Kiran K. Telukunta,Serge A.T. Fobofou,Victor Chukwudi Osamor,Samuel Egieyeh,Marilia Valli,Yannick Djoumbou-Feunang,Maria Sorokina,Conrad Stork,Neann Mathai,Paul F. Zierep,Ana L. Chávez-Hernández,Miquel Duran-Frigola,Smith B. Babiaka,Romuald Tematio Fouedjou,Donatus B. Eni,Simeon Akame,Augustine B. Arreyetta-Bawak,Oyere Tanyi Ebob,Jonathan Alunge Metuge,Boris D. Bekono,Mustafa Alhaji Isa,Raphael Onuku,Daniel M. Shadrack,Thommas M. Musyoka,Vaishali M. Patil,Justin J. J. van der Hooft,Vanderlan da Silva Bolzani,José L. Medina-Franco,Johannes Kirchmair,Tilmann Weber,Özlem Tastan Bishop,Marnix H. Medema,Ludger A. Wessjohann,Jutta Ludwig-Müller +36 more
TL;DR: The CAISMD workshop as discussed by the authors highlighted the potential applications of computational methodologies in the search for secondary metabolites (SMs) or natural products (NPs) as potential drugs and drug leads.
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