标题
Boosting the predictive performance with aqueous solubility dataset curation
作者
关键词
-
出版物
Scientific Data
Volume 9, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2022-03-03
DOI
10.1038/s41597-022-01154-3
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Guiding Lead Optimization for Solubility Improvement with Physics-Based Modeling
- (2020) Yuriy A. Abramov et al. MOLECULAR PHARMACEUTICS
- Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
- (2019) Shakhawath Hossain et al. EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS
- Analyzing Learned Molecular Representations for Property Prediction
- (2019) Kevin Yang et al. Journal of Chemical Information and Modeling
- AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds
- (2019) Murat Cihan Sorkun et al. Scientific Data
- Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting
- (2018) Christel A.S. Bergström et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
- MoleculeNet: a benchmark for molecular machine learning
- (2018) Zhenqin Wu et al. Chemical Science
- Discovery of 3-Benzyl-1-(trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors
- (2018) Masahiro Ito et al. JOURNAL OF MEDICINAL CHEMISTRY
- Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton’s Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis
- (2018) Wataru Kawahata et al. JOURNAL OF MEDICINAL CHEMISTRY
- Harnessing Cloud Architecture for Crystal Structure Prediction Calculations
- (2018) Peiyu Zhang et al. CRYSTAL GROWTH & DESIGN
- PotentialNet for Molecular Property Prediction
- (2018) Evan N. Feinberg et al. ACS Central Science
- Molecular graph convolutions: moving beyond fingerprints
- (2016) Steven Kearnes et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$
- (2016) K. Mansouri et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Low solubility in drug development: de-convoluting the relative importance of solvation and crystal packing
- (2015) Robert Docherty et al. JOURNAL OF PHARMACY AND PHARMACOLOGY
- A review of methods for the calculation of solution free energies and the modelling of systems in solution
- (2015) R. E. Skyner et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Absolute Organic Crystal Thermodynamics: Growth of the Asymmetric Unit into a Crystal via Alchemy
- (2014) Jooyeon Park et al. Journal of Chemical Theory and Computation
- Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?
- (2013) Maryam Salahinejad et al. MOLECULAR PHARMACEUTICS
- Optimizing solubility: Kinetic versus thermodynamic solubility temptations and risks
- (2012) Christoph Saal et al. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
- First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
- (2012) David S. Palmer et al. Journal of Chemical Theory and Computation
- Recent Advances on Aqueous Solubility Prediction
- (2011) Junmei Wang et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- Sublimation of Molecular Crystals: Prediction of Sublimation Functions on the Basis of HYBOT Physicochemical Descriptors and Structural Clusterization
- (2010) German L. Perlovich et al. CRYSTAL GROWTH & DESIGN
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
- (2008) David S. Palmer et al. MOLECULAR PHARMACEUTICS
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