Beware of docking!
YC Chen - Trends in pharmacological sciences, 2015 - cell.com
Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …
design. The number of papers related to docking has dramatically increased over the past …
Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook
The feasibility of in-silico techniques, together with the computational framework, has been
applied to predictive bioremediation aiming to clean-up contaminants, toxicity evaluation …
applied to predictive bioremediation aiming to clean-up contaminants, toxicity evaluation …
Rosetta FlexPepDock web server—high resolution modeling of peptide–protein interactions
Peptide–protein interactions are among the most prevalent and important interactions in the
cell, but a large fraction of those interactions lack detailed structural characterization. The …
cell, but a large fraction of those interactions lack detailed structural characterization. The …
Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
Protein-ligand docking in the new millennium–a retrospective of 10 years in the field
SF Sousa, AJM Ribeiro, JTS Coimbra… - Current medicinal …, 2013 - ingentaconnect.com
Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …
area of research that has been the subject of important developments over the last decade …
[HTML][HTML] Sanjeevini: a freely accessible web-server for target directed lead molecule discovery
Background Computational methods utilizing the structural and functional information help
to understand specific molecular recognition events between the target biomolecule and …
to understand specific molecular recognition events between the target biomolecule and …
SwissDock 2024: major enhancements for small-molecule docking with Attracting Cavities and AutoDock Vina
Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …
activity of specific biological targets. Molecular docking can efficiently support this process …
AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors
We report here a robust automated active site detection, docking, and scoring (AADS)
protocol for proteins with known structures. The active site finder identifies all cavities in a …
protocol for proteins with known structures. The active site finder identifies all cavities in a …
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation
Abstract Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter
of serious concern, which has been declared a pandemic by WHO. Till date, no potential …
of serious concern, which has been declared a pandemic by WHO. Till date, no potential …
Discovery of new phenyl sulfonyl-pyrimidine carboxylate derivatives as the potential multi-target drugs with effective anti-Alzheimer's action: Design, synthesis, crystal …
Alzheimer's disease (AD) is multifactorial, progressive neurodegeneration with impaired
behavioural and cognitive functions. The multitarget-directed ligand (MTDL) strategies are …
behavioural and cognitive functions. The multitarget-directed ligand (MTDL) strategies are …