Big data and artificial intelligence modeling for drug discovery

H Zhu - Annual review of pharmacology and toxicology, 2020 - annualreviews.org
Due to the massive data sets available for drug candidates, modern drug discovery has
advanced to the big data era. Central to this shift is the development of artificial intelligence …

Inside HDAC with HDAC inhibitors

P Bertrand - European journal of medicinal chemistry, 2010 - Elsevier
Histone deacetylase inhibitors are a large group of diverse molecules intrinsically able to
inhibit cell proliferation in various cancer cell lines. Their apoptotic effects have been linked …

Understanding failure and improving treatment using HDAC inhibitors for prostate cancer

Z Rana, S Diermeier, M Hanif, RJ Rosengren - Biomedicines, 2020 - mdpi.com
Novel treatment regimens are required for castration-resistant prostate cancers (CRPCs)
that become unresponsive to standard treatments, such as docetaxel and enzalutamide …

Pharmacophore-based drug design of AChE and BChE dual inhibitors as potential anti-Alzheimer's disease agents

H Gao, Y Jiang, J Zhan, Y Sun - Bioorganic Chemistry, 2021 - Elsevier
For the Alzheimer's disease (AD) with complex pathogenesis, single target drugs represent
one of the most effective therapeutic strategies in clinical. However, the traditional concept of …

Chemical origins of isoform selectivity in histone deacetylase inhibitors

AP Kozikowski, KV Butler - Current pharmaceutical design, 2008 - ingentaconnect.com
Histones undergo extensive posttranslational modifications that affect gene expression.
Acetylation is a key histone modification that is primarily regulated by two enzymes, one of …

Identification of novel leads as potent inhibitors of HDAC3 using ligand-based pharmacophore modeling and MD simulation

N Kumbhar, S Nimal, S Barale, S Kamble, R Bavi… - Scientific Reports, 2022 - nature.com
In the landscape of epigenetic regulation, histone deacetylase 3 (HDAC3) has emerged as a
prominent therapeutic target for the design and development of candidate drugs against …

Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand-and structure-based virtual screening

H Sirous, G Campiani, V Calderone, S Brogi - Computers in biology and …, 2021 - Elsevier
Histone deacetylases (HDACs) as an important family of epigenetic regulatory enzymes are
implicated in the onset and progression of carcinomas. As a result, HDAC inhibition has …

Ligand based pharmacophore modeling and virtual screening studies to design novel HDAC2 inhibitors

N Kandakatla, G Ramakrishnan - Advances in bioinformatics, 2014 - Wiley Online Library
Histone deacetylases 2 (HDAC2), Class I histone deacetylase (HDAC) family, emerged as
an important therapeutic target for the treatment of various cancers. A total of 48 inhibitors of …

Discovery and optimization of novel, selective histone methyltransferase SET7 inhibitors by pharmacophore-and docking-based virtual screening

F Meng, S Cheng, H Ding, S Liu, Y Liu… - Journal of Medicinal …, 2015 - ACS Publications
Histone methyltransferases are involved in various biological functions, and these
methylation regulating enzymes' abnormal expression or activity has been noted in several …

QSAR studies on hydroxamic acids: a fascinating family of chemicals with a wide spectrum of activities

SP Gupta - Chemical reviews, 2015 - ACS Publications
Hydroxamic acids constitute a unique family of chemicals with multiple biological activities,
because they act as potent and selective inhibitors of a large number of enzymes, such as …