Additional file 2. The names and structures of the 25 compounds in the test set, and a literature source for each solubility value
Ten years ago we issued, in conjunction with the Journal of Chemical Information and Modeling, an op...
In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on molecular su...
ABSTRACT: The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound col...
Additional file 1. The names and structures of 75 compounds in the training set, their solubilities,...
Additional file 7. Ten python scripts implementing the different machine learning algorithms
Additional file 1. 1-octanol solubility values from the Open Notebook Science Challenge
Additional file 1. The Wang dataset of the molecules analysed, with the descriptors used in the mapp...
Additional file 3. Additional results files, in electronic format. These additional results are (a) ...
Additional file 1. Extensions of the Methods and Data section (section A), step-by-step instructions...
Detailed description and tabulation of data relating to: Toward physics-based solubility computation...
Accurate prediction of the solubility of chemical substances in solvents remains a challenge. The sp...
Additional file 5. The MATLAB program to compute the persistence diagrams for the molecules using th...
© 2008 Kramer et al. Solubility is a very important parameter in pharmaceutical research, especially...
A novel method for the estimation of aqueous solubility was solely based on simple atom contribution...
We describe general organic solvent solubility correlations derived from methodology that analyzed 6...
Ten years ago we issued, in conjunction with the Journal of Chemical Information and Modeling, an op...
In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on molecular su...
ABSTRACT: The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound col...
Additional file 1. The names and structures of 75 compounds in the training set, their solubilities,...
Additional file 7. Ten python scripts implementing the different machine learning algorithms
Additional file 1. 1-octanol solubility values from the Open Notebook Science Challenge
Additional file 1. The Wang dataset of the molecules analysed, with the descriptors used in the mapp...
Additional file 3. Additional results files, in electronic format. These additional results are (a) ...
Additional file 1. Extensions of the Methods and Data section (section A), step-by-step instructions...
Detailed description and tabulation of data relating to: Toward physics-based solubility computation...
Accurate prediction of the solubility of chemical substances in solvents remains a challenge. The sp...
Additional file 5. The MATLAB program to compute the persistence diagrams for the molecules using th...
© 2008 Kramer et al. Solubility is a very important parameter in pharmaceutical research, especially...
A novel method for the estimation of aqueous solubility was solely based on simple atom contribution...
We describe general organic solvent solubility correlations derived from methodology that analyzed 6...
Ten years ago we issued, in conjunction with the Journal of Chemical Information and Modeling, an op...
In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on molecular su...
ABSTRACT: The dimethyl sulfoxide (DMSO) solubility data from Enamine and two UCB pharma compound col...
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