Journal ArticleDOI
Recent progress on cheminformatics approaches to epigenetic drug discovery.
Zoe L Sessions,Norberto Sánchez-Cruz,Fernando D. Prieto-Martínez,Vinicius M. Alves,Hudson P. Santos,Eugene N. Muratov,Alexander Tropsha,José L. Medina-Franco +7 more
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TLDR
The advances in computational approaches to drug discovery of small molecules with epigenetic modulation profiles are reviewed, the current chemogenomics data available for epigenetics targets are summarized, and a perspective on the greater utility of biomedical knowledge mining as a means to advance the epigenetic drug discovery is provided.About:
This article is published in Drug Discovery Today.The article was published on 2020-09-30. It has received 22 citations till now. The article focuses on the topics: Chemogenomics & Cheminformatics.read more
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Journal ArticleDOI
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
Francesco Gentile,Jean Charle Yaacoub,James Gleave,Michael Fernandez,Anh-Tien Ton,Fuqiang Ban,Abraham C. Stern,Artem Cherkasov +7 more
TL;DR: The Deep Docking (DD) platform as discussed by the authors enables up to 100-fold acceleration of structure-based virtual screening by docking only a subset of a chemical library, iteratively synchronized with a ligand-based prediction of the remaining docking scores.
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
Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules.
TL;DR: 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.
Journal ArticleDOI
KDM4 Involvement in Breast Cancer and Possible Therapeutic Approaches.
TL;DR: The KDM4 gene family includes more than 30 members, grouped into six subfamilies and two classes based on their sequency homology and catalytic mechanisms, respectively as mentioned in this paper.
Journal ArticleDOI
Design, Synthesis, and Biological Evaluation of Lysine Demethylase 5 C Degraders.
Tetsuya Iida,Tetsuya Iida,Yukihiro Itoh,Yukihiro Itoh,Yukari Takahashi,Yasunobu Yamashita,Takashi Kurohara,Yuka Miyake,Makoto Oba,Takayoshi Suzuki,Takayoshi Suzuki +10 more
TL;DR: In this article, a protein-knockdown strategy was used to identify Lysine demethylase 5 C (KDM5C) degraders, which inhibited the growth of prostate cancer PC-3 cells more strongly than compound 1.
References
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EpiDBase: a manually curated database for small molecule modulators of epigenetic
TL;DR: The EpiDBase provides comprehensive resources for further design, development and refinement of small molecule modulators of epigenetic markers and is integrated with tools like text search, disease-specific search, advanced search, substructure, and similarity analysis.
Book ChapterDOI
Atomistic Force Fields for Proteins.
TL;DR: This chapter tries to give an overview of the historical motivation for the different force fields available, suggestions for how to determine the most appropriate model and what to do if the results are in conflict with experimental evidence.
Journal ArticleDOI
Computer-Driven Development of an in Silico Tool for Finding Selective Histone Deacetylase 1 Inhibitors
TL;DR: The development of a predictive in silico tool employing a large set of HDACIs (aminophenylbenzamide derivatives) is presented for the first time, and a satisfactory predictive power of the 3D-QSAR model is confirmed.
Journal ArticleDOI
Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy
TL;DR: Results suggest the benzothiadiazine dioxide moiety as a promising scaffold to be used in a next step to derive selective SmKDAC8 inhibitors.
Book ChapterDOI
Introduction of Epigenetic Targets in Drug Discovery and Current Status of Epi-Drugs and Epi-Probes
TL;DR: The current status of epi-drugs, including the ones already approved for cancer treatment, are discussed, and major challenges and potential solutions to further advance epigenetics/epigenomics to improve health are discussed.