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In Silico Approaches to Prediction of Aqueous and DMSO Solubility of Drug-Like Compounds: Trends, Problems and Solutions
Abstract
The solubility of drugs and drug-like compounds has been the subject of extensive studies aimed at finding a way to predict solubility from molecular structure. The aqueous solubility of a drug is an important factor that influences its absorption, distribution and elimination in the body. Poor aqueous solubility often causes a drug to appear inactive and may cause other biological problems. Compound solubility in DMSO represents another serious problem in early stages of drug discovery. An appreciation of the factors affecting a compound's DMSO solubility could help in predicting the storage conditions and appropriateness of compounds for primary bioscreening programs. In silico procedures for estimation of water and DMSO solubility represent extremely useful tools for the drug discovery practitioners. In this review, we provide a critical discussion of in silico models for the prediction of DMSO and water solubility of drug-like compounds used for virtual screening. We describe the main tendencies in the field, "booming" approaches and unsolved problems. A critical analysis of the accuracy and applicability of methods is provided.
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Cited by
Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases
Brenk, R., Schipani, A., James, D., Krasowski, A., Gilbert, I. H., Frearson, J., & Wyatt, P. G. (2008) · ChemMedChem · doi:10.1002/cmdc.200700139 · Cited by 709
Sushko, I., Novotarskyi, S., Körner, R., Pandey, A. K., Rupp, M., Teetz, W., Brandmaier, S., Abdelaziz, A., Prokopenko, V. V., Tanchuk, V. Y., et al. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9440-2 · Cited by 686
Self-citationComputational methods in drug discovery
Leelananda, S. P., & Lindert, S. (2016) · Beilstein Journal of Organic Chemistry · doi:10.3762/bjoc.12.267 · Cited by 639
Varnek, A., Gaudin, C., Marcou, G., Baskin, I., Pandey, A. K., & Tetko, I. V. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci8002914 · Cited by 86
Self-citationZhang, C., Deng, Y., Dai, H., Zhou, W., Tian, J., Bing, G., & Zhao, L. (2017) · Brain Research Bulletin · doi:10.1016/j.brainresbull.2016.11.004 · Cited by 62
Metadata
- Authors
- Balakin, K., Savchuk, N., & Tetko, I.
- Venue
- Current Medicinal Chemistry
- Publisher
- Bentham Science Publishers Ltd.
- Published
- 2006-01-01
- Volume
- 13
- Issue
- 2
- Pages
- 223-241
- ISSN
- 0929-8673 (ISSN-L)
- OpenAlex
- W2115758667
- Cited by
- 183
- References
- 0
- FWCI
- 11.61
- Type
- journal article
- Language
- en
- Open access
- closed
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- Balakin, K., Savchuk, N., & Tetko, I. (2006). In Silico Approaches to Prediction of Aqueous and DMSO Solubility of Drug-Like Compounds: Trends, Problems and Solutions. Current Medicinal Chemistry. https://doi.org/10.2174/092986706775197917
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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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