A practical guide to large-scale docking
Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …
common in early drug and probe discovery. As computer efficiency has improved and …
[HTML][HTML] New avenues in artificial-intelligence-assisted drug discovery
C Cerchia, A Lavecchia - Drug Discovery Today, 2023 - Elsevier
Over the past decade, the amount of biomedical data available has grown at unprecedented
rates. Increased automation technology and larger data volumes have encouraged the use …
rates. Increased automation technology and larger data volumes have encouraged the use …
Structures of the σ2 receptor enable docking for bioactive ligand discovery
The σ2 receptor has attracted intense interest in cancer imaging, psychiatric disease,
neuropathic pain,–and other areas of biology,. Here we determined the crystal structure of …
neuropathic pain,–and other areas of biology,. Here we determined the crystal structure of …
Modeling the expansion of virtual screening libraries
Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …
Prioritizing these molecules for synthesis and testing demands computational approaches …
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor
Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
A practical guide to machine-learning scoring for structure-based virtual screening
Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
active molecules for a range of therapeutic targets. Chemical and protein data sets that …
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
S Gahbauer, GJ Correy, M Schuller… - Proceedings of the …, 2023 - National Acad Sciences
The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome-coronavirus-2
(SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for …
(SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for …
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) macrodomain within
the nonstructural protein 3 counteracts host-mediated antiviral adenosine diphosphate …
the nonstructural protein 3 counteracts host-mediated antiviral adenosine diphosphate …
ProteinShake: building datasets and benchmarks for deep learning on protein structures
Abstract We present ProteinShake, a Python software package that simplifies
datasetcreation and model evaluation for deep learning on protein structures. Users …
datasetcreation and model evaluation for deep learning on protein structures. Users …
Ultralarge virtual screening identifies SARS-CoV-2 main protease inhibitors with broad-spectrum activity against coronaviruses
A Luttens, H Gullberg, E Abdurakhmanov… - Journal of the …, 2022 - ACS Publications
Drugs targeting SARS-CoV-2 could have saved millions of lives during the COVID-19
pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation …
pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation …