Machine learning meets pK a
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[1] Tudor I. Oprea,et al. The significance of acid/base properties in drug discovery. , 2013, Chemical Society reviews.
[2] Ronald M. A. Knegtel,et al. Comparison of the Accuracy of Experimental and Predicted pKa Values of Basic and Acidic Compounds , 2013, Pharmaceutical Research.
[3] Marc C. Nicklaus,et al. Comparison of Nine Programs Predicting pKa Values of Pharmaceutical Substances , 2009, J. Chem. Inf. Model..
[4] B. Grzybowski,et al. Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks. , 2019, Journal of the American Chemical Society.
[5] Jetse Reijenga,et al. Development of Methods for the Determination of pKa Values , 2013, Analytical chemistry insights.
[6] Tianqi Chen,et al. XGBoost: A Scalable Tree Boosting System , 2016, KDD.
[7] Antony J. Williams,et al. Open-source QSAR models for pKa prediction using multiple machine learning approaches , 2019, Journal of Cheminformatics.
[8] George Papadatos,et al. The ChEMBL database in 2017 , 2016, Nucleic Acids Res..
[9] Thomas Sander,et al. DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis , 2015, J. Chem. Inf. Model..
[10] N. Meanwell. Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety. , 2011, Chemical research in toxicology.
[11] Elizabeth Yuriev,et al. The influence and manipulation of acid/base properties in drug discovery. , 2018, Drug discovery today. Technologies.
[12] Jeremy R. Greenwood,et al. Epik: a software program for pKa prediction and protonation state generation for drug-like molecules , 2007, J. Comput. Aided Mol. Des..
[13] W Patrick Walters,et al. Acidic and basic drugs in medicinal chemistry: a perspective. , 2014, Journal of medicinal chemistry.
[14] Andreas H. Göller,et al. Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction , 2015, J. Chem. Inf. Model..
[15] Manfred Kansy,et al. Predicting and Tuning Physicochemical Properties in Lead Optimization: Amine Basicities , 2007, ChemMedChem.
[16] Gaël Varoquaux,et al. Scikit-learn: Machine Learning in Python , 2011, J. Mach. Learn. Res..
[17] Mark A Watson,et al. Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups. , 2016, Journal of chemical theory and computation.
[18] Christophe Dardonville,et al. Automated techniques in pKa determination: Low, medium and high-throughput screening methods. , 2018, Drug discovery today. Technologies.
[19] Loriano Storchi,et al. New and Original pKa Prediction Method Using Grid Molecular Interaction Fields , 2007, J. Chem. Inf. Model..
[20] M. Gleeson. Generation of a set of simple, interpretable ADMET rules of thumb. , 2008, Journal of medicinal chemistry.
[21] Zhide Hu,et al. Prediction of pKa for Neutral and Basic Drugs Based on Radial Basis Function Neural Networks and the Heuristic Method , 2005, Pharmaceutical Research.
[22] Paul D. Leeson,et al. Impact of ion class and time on oral drug molecular properties , 2011 .