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 …
Computational and artificial intelligence-based methods for antibody development
Due to their high target specificity and binding affinity, therapeutic antibodies are currently
the largest class of biotherapeutics. The traditional largely empirical antibody development …
the largest class of biotherapeutics. The traditional largely empirical antibody development …
Identification of potent antimicrobial peptides via a machine-learning pipeline that mines the entire space of peptide sequences
J Huang, Y Xu, Y Xue, Y Huang, X Li, X Chen… - Nature Biomedical …, 2023 - nature.com
Systematically identifying functional peptides is difficult owing to the vast combinatorial
space of peptide sequences. Here we report a machine-learning pipeline that mines the …
space of peptide sequences. Here we report a machine-learning pipeline that mines the …
Surely you are joking, Mr Docking!
In the wake of recent COVID-19 pandemics scientists around the world rushed to deliver
numerous CADD (Computer-Aided Drug Discovery) methods and tools that could be reliably …
numerous CADD (Computer-Aided Drug Discovery) methods and tools that could be reliably …
Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules
Recent explosive growth of 'make-on-demand'chemical libraries brought unprecedented
opportunities but also significant challenges to the field of computer-aided drug discovery …
opportunities but also significant challenges to the field of computer-aided drug discovery …
Reviewing methods of deep learning for diagnosing COVID-19, its variants and synergistic medicine combinations
Q Rafique, A Rehman, MS Afghan, HM Ahmad… - Computers in Biology …, 2023 - Elsevier
The COVID-19 pandemic has necessitated the development of reliable diagnostic methods
for accurately detecting the novel coronavirus and its variants. Deep learning (DL) …
for accurately detecting the novel coronavirus and its variants. Deep learning (DL) …
Artificial intelligence for drug discovery: Are we there yet?
C Hasselgren, TI Oprea - Annual Review of Pharmacology and …, 2024 - annualreviews.org
Drug discovery is adapting to novel technologies such as data science, informatics, and
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …
An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds
P Schake, K Dishnica, F Kaiser, C Leberecht… - Scientific Reports, 2023 - nature.com
The recent outbreak of the COVID-19 pandemic caused by severe acute respiratory
syndrome-Coronavirus-2 (SARS-CoV-2) has shown the necessity for fast and broad drug …
syndrome-Coronavirus-2 (SARS-CoV-2) has shown the necessity for fast and broad drug …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Computational protein design for COVID-19 research and emerging therapeutics
As the world struggles with the ongoing COVID-19 pandemic, unprecedented obstacles
have continuously been traversed as new SARS-CoV-2 variants continually emerge …
have continuously been traversed as new SARS-CoV-2 variants continually emerge …