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Articles by Andreas Luttens
Deep learning–enabled discovery of antibiotics effective against Neisseria gonorrhoeae
Editor’s summary Abstract Supplementary Materials REFERENCES AND NOTES Information & Authors Metrics & Citations Check Access References Figures Tables Media Share Editor’s summary Neisseria gonorrhoeae, a well-known cause of sexually transmitted disease, has grown increasingly treatment resistant, and identifying effective ways to tackle this pathogen is an utmost priority. Here, Anahtar et al.
Rapid traversal of vast chemical space using machine learning-guided docking screens - Nature Computational Science
Abstract The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these multi-billion-scale libraries are challenging to screen, even for the fastest structure-based docking methods. Here we explore a strategy that combines machine learning and molecular docking to enable rapid virtual screening of databases containing billions of compounds.
Virtual fragment screening for DNA repair inhibitors in vast chemical space - Nature Communications
Abstract Fragment-based screening can catalyze drug discovery by identifying novel scaffolds, but this approach is limited by the small chemical libraries studied by biophysical experiments and the challenging optimization process. To expand the explored chemical space, we employ structure-based docking to evaluate orders-of-magnitude larger libraries than those used in traditional fragment screening.
Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses
Introduction The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the greatest health crisis of this generation and already led to >5 million deaths worldwide. (1) Despite promising vaccination programs against COVID-19, antiviral drugs will likely be crucial to control the inevitable future outbreaks of coronaviruses.
Docking Finds GPCR Ligands in Dark Chemical Matter
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Med. Chem.
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