Physical properties
| Antimicrobial Compounds Database | Malloci G., Vargiu A. V., Serra G., Bosin A., Ruggerone P., Ceccarelli M., A database of force-field parameters, dynamics, and properties of antimicrobial compounds. Molecules, 2015, 20, 13997-14021. Abstract |
| Danish QSAR Database | Provider: DTU National Food Institute |
| Diatomic Molecular Spectroscopy Database | Liu X., Truppe S., Meijer G., Pérez‑Ríos J., The diatomic molecular spectroscopy database. Journal of Cheminformatics, 2020, 12, Article No 31. Abstract |
| GMLD | van der Spoel D., van Maaren P. J., Caleman C., GROMACS molecule & liquid database. Bioinformatics, 2012, 28, 752-753. Abstract |
| IUPAC-NIST Solubility Database | References |
| MoNA | Provider: University of California Davis |
| NIST Chemistry WebBook | Linstrom P. J., Mallard W. G., The NIST Chemistry WebBook: A chemical data resource on the Internet. Journal of Chemical and Engineering Data, 2001, 46, 1059-1063. Abstract |
| NMRShiftDB | Steinbeck C., Kuhn S., NMRShiftDB – compound identification and structure elucidation support through a free community-built web database. Phytochemistry, 2004, 65, 2711–2717. Abstract |
| NP-MRD | Wishart D. S., Sayeeda Z., Budinski Z., Guo A., Lee B. L., Berjanskii M., Rout M., Peters H., Dizon R., Mah R., Torres-Calzada C., Hiebert-Giesbrecht M., Varshavi D., Varshavi D., Oler E., Allen D., Cao X., Gautam V., Maras A., Poynton E. F., Tavangar P., Yang V., van Santen J. A., Ghosh R., Sarma S., Knutson E., Sullivan V., Jystad A. M., Renslow R., Sumner L. W., Linington R. G., Cort J. R., NP-MRD: the Natural Products Magnetic Resonance Database. Nucleic Acids Research, 2022, 50, D665–D677. Abstract |
| Open Data Fit | Hibbert D. B., Thordarson P., The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis. Chemical Communications, 2016, 52, 12792-12805. Abstract |
| OSDB | Chalk S. J., The Open Spectral Database: an open platform for sharing and searching spectral data. Journal of Cheminformatics, 2016, 8, Article No 55. Abstract |
| PerMM | Lomize A. L., Hage J. M., Schnitzer K., Golobokov K., LaFaive M. B., Forsyth A. C., Pogozheva I. D., PerMM: a web tool and database for analysis of passive membrane permeability and translocation pathways of bioactive molecules. Journal of Chemical Information and Modeling, 2019, 59, 3094-3099. Abstract |
| Pitt Quantum Repository | Provider: University of Pittsburgh |
| QuanDB | Yang Z., Huang T., Pan L., Wang J., Wang L., Ding J., Xiao J., QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning. Journal of Cheminformatics, 2024, 16, Article No 48. Abstract |
| SDBS | Provider: National Institute of Advanced Industrial Science and Technology (AIST) |
| SistematX | Costa R. P. O., Lucena L. F., Silva L. M. A., Zocolo G. J., Herrera-Acevedo C., Scotti L., Da-Costa F. B., Ionov N., Poroikov V., Muratov E. N., Scotti M. T., The SistematX web portal of natural products: an update. Journal of Chemical Information and Modeling, 2021, 61, 2516–2522. Abstract |
Last Updated on 18-06-2024 by Piotr Minkiewicz