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Simulations Plus Publication Section
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Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches
Hasegawa K, Koyama M, Funatsu K, (2010) Mol. Inf. 29, 243-249
Busting the Black Box Myth: Designing Out Unwanted ADMET Properties with Machine Learning Approaches.
Fraczkiewicz R, Zhuang D, Zhang J, Miller D, Woltosz WS, Bolger MB. (2009) CICSJ Bulletin 27(4): 96-102.
Optimizing the Performance of In Silico ADMET General Models According to Local Requirements: MARS Approach. Solubility Estimations As Case Study.
Oyarzabal J, Pastor J, Howe TJ. (2009) J. Chem. Inf. Model. 49 (12), 2837–2850
In Silico Prediction of Aqueous Solubility: The Solubility Challenge.
Hewitt M, Cronin MT, Enoch SJ, Madden JC, Roberts DW, Dearden JC. (2009) J Chem Inf Model. 49 (11), 2572–2587
Predicting pKa.
Lee AC, Crippen GM. (2009) J. Chem. Inf. Model. Sep;49(9):2013-33.
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.
Mannhold R, Poda GI, Ostermann C, Tetko IV. (2008) J. Pharm. Sci. 98(3):861-93
Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism
Yamashita F, Hara H, Ito T, Hashida M. (2008) J. Chem. Inf. Model. 48, 364-369
The prediction of drug metabolism, tissue distribution, and bioavailability of 50 structurally diverse compounds in rat using mechanism-based absorption, distribution, and metabolism prediction tools.
De Buck SS, Sinha VK, Fenu LA, Gilissen RA, Mackie CE, Nijsen MJ. (2007) Drug Metab Dispos. 35(4):649-59
Property-based logP prediction.
Tetko IV, and Poda GI. In: R. Mannhold (ed.), "Molecular Drug Properties: Measurement and Prediction", Chapter 15. Weinheim, Germany: Wiley-VCH; 2007
In silico prediction of ionization.
Fraczkiewicz R. In: B. Testa and H. van de Waterbeemd (eds.), Comprehensive Medicinal Chemistry II, Vol. 5, pp. 603-26. Oxford, UK: Elsevier; 2006
In silico prediction of aqueous solubility.
Dearden JC. (2006) Expert Opin. Drug Discov. 1:31-52
A comparison of commercially available software for the prediction of partition coefficient.
Dearden JC, Netzeva TI, Bibby R. In: EuroQSAR 2002: "Designing Drugs and Crop Protectants: Processes, Problems and Solutions", Bournemouth, UK, 8-13 September 2003, pp. 168-69
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