In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
Structure-based virtual screening for ligands of G protein–coupled receptors: what can molecular docking do for you?
F Ballante, AJ Kooistra, S Kampen, C de Graaf… - Pharmacological …, 2021 - ASPET
G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …
the human genome and are important therapeutic targets. During the last decade, the …
RCSB Protein Data Bank (RCSB. org): delivery of experimentally-determined PDB structures alongside one million computed structure models of proteins from …
Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB
PDB), founding member of the Worldwide Protein Data Bank (wwPDB), is the US data center …
PDB), founding member of the Worldwide Protein Data Bank (wwPDB), is the US data center …
Highly accurate protein structure prediction for the human proteome
Protein structures can provide invaluable information, both for reasoning about biological
processes and for enabling interventions such as structure-based drug development or …
processes and for enabling interventions such as structure-based drug development or …
Structure-based protein function prediction using graph convolutional networks
The rapid increase in the number of proteins in sequence databases and the diversity of
their functions challenge computational approaches for automated function prediction. Here …
their functions challenge computational approaches for automated function prediction. Here …
ProMod3—A versatile homology modelling toolbox
G Studer, G Tauriello, S Bienert, M Biasini… - PLoS computational …, 2021 - journals.plos.org
Computational methods for protein structure modelling are routinely used to complement
experimental structure determination, thus they help to address a broad spectrum of …
experimental structure determination, thus they help to address a broad spectrum of …
A search for medications to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2 spike glycoprotein and 3CL protease
DC Hall Jr, HF Ji - Travel medicine and infectious disease, 2020 - Elsevier
Background The COVID-19 has now been declared a global pandemic by the World Health
Organization. There is an emergent need to search for possible medications. Method …
Organization. There is an emergent need to search for possible medications. Method …
The SWISS-MODEL Repository—new features and functionality
S Bienert, A Waterhouse, TAP De Beer… - Nucleic acids …, 2017 - academic.oup.com
Abstract SWISS-MODEL Repository (SMR) is a database of annotated 3D protein structure
models generated by the automated SWISS-MODEL homology modeling pipeline. It …
models generated by the automated SWISS-MODEL homology modeling pipeline. It …
RCSB Protein Data Bank: Enabling biomedical research and drug discovery
DS Goodsell, C Zardecki, L Di Costanzo… - Protein …, 2020 - Wiley Online Library
Analyses of publicly available structural data reveal interesting insights into the impact of the
three‐dimensional (3D) structures of protein targets important for discovery of new drugs …
three‐dimensional (3D) structures of protein targets important for discovery of new drugs …
The functional landscape of the human phosphoproteome
Protein phosphorylation is a key post-translational modification regulating protein function in
almost all cellular processes. Although tens of thousands of phosphorylation sites have …
almost all cellular processes. Although tens of thousands of phosphorylation sites have …