Improving Protein-Peptide Docking Results via Pose-Clustering and Rescoring with a Combined Knowledge-Based and MM-GBSA Scoring Function
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00058
Abstract: Protein-peptide docking, which predicts the complex structure between a protein and a peptide, is a valuable computational tool in peptide therapeutics development and mechanistic investigation of peptides involved cellular processes. Although current peptide docking approaches… read more here.
Keywords: knowledge based; scoring function; post docking; peptide docking ... See more keywords
Refinement and Rescoring of Virtual Screening Results
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DOI: 10.3389/fchem.2019.00498
Abstract: High-throughput docking is an established computational screening approach in drug design. This methodology enables a rapid identification of biologically active hit compounds, providing an efficient and cost-effective complement or alternative to experimental high-throughput screenings. However,… read more here.
Keywords: virtual screening; methodology; refinement rescoring; post docking ... See more keywords
Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement
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DOI: 10.3390/ijms24043596
Abstract: Molecular docking is one of the most widely used computational approaches in the field of rational drug design, thanks to its favorable balance between the rapidity of execution and the accuracy of provided results. Although… read more here.
Keywords: thermal titration; dynamics ttmd; post docking; molecular dynamics ... See more keywords