Journal of Molecular Graphics and Modelling
ISSN: 1093-3263
Datasets associated with articles published in Journal of Molecular Graphics and Modelling
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- Data for: Evaluation of Consensus Scoring Methods for the Docking Programs AutoDock Vina, smina and idockThe results of screening 20 DUD-E targets with their associated ligands, as docked by AutoDock Vina, smina and idock. The results of screening 5 DUD-E targets with their associated ligands, as docked by AutoDock Vina, smina and idock, but with their exhaustiveness, or run length, increased by a factor of 10.
- Data for: Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10–xBex (x = 1–9) nanoalloysthe stochastic search procedure used in this work.
- Data for: Formation of CO2 bubbles in epoxy resin coatings: A DFT studyCalculation data for GB, pKa, Gibbs free energy changes for reactions between epoxy resin and amines.
- Data for: Theoretical Study of High-efficiency Organic Dyes with the Introduction of Different Auxiliary Heterocyclic Acceptors Based on IQ1 toward Dye-sensitized Solar CellsThese data include structural optimization output files, sp files, td files from Gaussian for all dyes.
- Data for: Molecular Simulations of COFs, IRMOFs and ZIFs for Adsorption-based Separation of Carbon Tetrachloride from AirStructural properties of COFs, IRMOFs and ZIFs, Infinite dilution adsorption selectivities
- Data for: Wisdom of Crowds for Synthetic Accessibility EvaluationThis dataset contains synthetic accessibility assessment results for 100 compounds given by 18 participants. There are three types of participants: expert, semi-expert, and non-expert.
- Data for: Ligand-Based Computer Aided Drug Design Reveals New Tropomycin Receptor Kinase A (TrkA) Inhibitors.The following represent the basic procedure in our QSAR workflow plus provided is the Thermofisher screening results against TrkA of our compounds