[HTML][HTML] Computational approaches streamlining drug discovery
AV Sadybekov, V Katritch - Nature, 2023 - nature.com
Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …
have seen a tectonic shift towards embracing computational technologies in both academia …
The neural basis of psychedelic action
Psychedelics are serotonin 2A receptor agonists that can lead to profound changes in
perception, cognition and mood. In this review, we focus on the basic neurobiology …
perception, cognition and mood. In this review, we focus on the basic neurobiology …
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity
There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …
both empirically and computationally,,–. Efforts have focused on readily synthesizable …
Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery
Efficient identification of drug mechanisms of action remains a challenge. Computational
docking approaches have been widely used to predict drug binding targets; yet, such …
docking approaches have been widely used to predict drug binding targets; yet, such …
[HTML][HTML] 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 …
Rings in clinical trials and drugs: present and future
J Shearer, JL Castro, ADG Lawson… - Journal of Medicinal …, 2022 - ACS Publications
We present a comprehensive analysis of all ring systems (both heterocyclic and
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …
[HTML][HTML] Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …
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 …
ZINC20—a free ultralarge-scale chemical database for ligand discovery
JJ Irwin, KG Tang, J Young… - Journal of chemical …, 2020 - ACS Publications
Identifying and purchasing new small molecules to test in biological assays are enabling for
ligand discovery, but as purchasable chemical space continues to grow into the tens of …
ligand discovery, but as purchasable chemical space continues to grow into the tens of …
[HTML][HTML] G protein-coupled receptors: structure-and function-based drug discovery
D Yang, Q Zhou, V Labroska, S Qin… - Signal transduction and …, 2021 - nature.com
As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …
(GPCRs) have experienced a transformation from random ligand screening to knowledge …