Natural products and their molecular frameworks have a long tradition as valuable starting points for medicinal chemistry and drug discovery. Recently, there has been a revitalization …
Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently, they have to be trained or fine-tuned for new tasks. Without …
Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. Chemical biology is mostly …
CG Begley, M Ashton, J Baell, M Bettess… - Science Translational …, 2021 - science.org
Drug repurposing is promoted as a cost-and time-effective mechanism for providing new medicines. Often, however, there is insufficient consideration by academic researchers of …
We have previously reported on classes of compounds that can interfere with bioassays via a number of different mechanisms and termed such compounds Pan Assay INterference …
EM Malik, CE Müller - Medicinal research reviews, 2016 - Wiley Online Library
Abstract Anthraquinones (9, 10‐dioxoanthracenes) constitute an important class of natural and synthetic compounds with a wide range of applications. Besides their utilization as …
JJ Irwin, D Duan, H Torosyan, AK Doak… - Journal of medicinal …, 2015 - ACS Publications
Colloidal aggregation of organic molecules is the dominant mechanism for artifactual inhibition of proteins, and controls against it are widely deployed. Notwithstanding an …
A Lavecchia, C Di Giovanni - Current medicinal chemistry, 2013 - ingentaconnect.com
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points for medicinal chemistry. The number of methods and softwares which use the ligand and …
JB Baell, GA Holloway - Journal of medicinal chemistry, 2010 - ACS Publications
This report describes a number of substructural features which can help to identify compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …