The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Conformation Generation: The State of the Art
Abstract
The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. This review will present an overview of methods used to sample conformational space, focusing on those methods designed for organic molecules commonly of interest in drug discovery. Different approaches to both the sampling of conformational space and the scoring of conformational stability will be compared and contrasted, with an emphasis on those methods suitable for conformer sampling of large numbers of drug-like molecules. Particular attention will be devoted to the appropriate utilization of information from experimental solid-state structures in validating and evaluating the performance of these tools. The review will conclude with some areas worthy of further investigation.
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Cites
The Cambridge Structural Database
Groom, C. R., Bruno, I. J., Lightfoot, M. P., & Ward, S. C. (2016) · Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials · doi:10.1107/s2052520616003954 · Cited by 10,297
Benchmarking sets for molecular docking.
Huang, N., Shoichet, B. K., & Irwin, J. J. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm0608356 · Cited by 1,318
Cited by
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Pracht, P., Bohle, F., & Grimme, S. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp06869d · Cited by 2,363
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Vogiatzis, K. D., Polynski, M. V., Kirkland, J. K., Townsend, J., Hashemi, A., Liu, C., & Pidko, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00361 · Cited by 423
Next generation 3D pharmacophore modeling
Schaller, D., Šribar, D., Noonan, T., Deng, L., Nguyen, T. N., Pach, S., Machalz, D., Bermudez, M., & Wolber, G. (2020) · WIREs Computational Molecular Science · doi:10.1002/wcms.1468 · Cited by 269
Biology and medicine in the landscape of quantum advantages
Cordier, B. A., Sawaya, N. P. D., Guerreschi, G. G., & McWeeney, S. K. (2022) · Journal of The Royal Society Interface · doi:10.1098/rsif.2022.0541 · Cited by 87
Metadata
- Authors
- Hawkins, P. C. D.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-07-31
- Volume
- 57
- Issue
- 8
- Pages
- 1747-1756
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2726184500
- Cited by
- 238
- References
- 2
- FWCI
- 13.16
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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