<p>Full names, their abbreviations as used in the text and CAS registry numbers (CAS RN) are given as compound identifiers. Molecular weight (MW) and log<i>D</i> at pH 7.4 were predicted or calculated using Marvins' Calculater Plugins and Instant JChem 6.1.3 was used for structure database management (ChemAxon Kft. [<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0155325#pone.0155325.ref039" target="_blank">39</a>]). Both the MW and the log<i>D</i> of the compounds fit within Lipinski's 'rule of 5' [<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0155325#pone.0155325.ref042" target="_blank">42</a>].</p
While important advances have been made in high-resolution mass spectrometry (HRMS) and its applicat...
Abstract: The aim of the paper is to present the results obtained by utilization of an original appr...
Abstract In many cases, an unknown to an investigator is actually known in the chemical literature. ...
a<p>Library; <i><sup>b</sup></i>Number of tautomers; <i><sup>c</sup></i>Molecular weight; <i><sup>d<...
<p><b>A.</b> VLS dot plot of score values <i>vs</i> molecular volume. Compounds acting as ligands fr...
The field of Chemoinformatics has enabled QSAR/QSPR predictive models useful for the rapid virtual a...
Compound names are colored differently, according to the allosteric sites wherein they were docked, ...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
Compounds used in this work. Each row includes: compound ID; SMILES; molecular weight; assignment to...
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its ac...
While important advances have been made in high-resolution mass spectrometry (HRMS) and its applicat...
The process of compound selection and prioritization is crucial for both combinatorial chemistry (CB...
ha eti ge cif hi o e ha proach of identifying similar compounds using hetero- compound. Pierens et a...
The prediction of compound properties from chemical structure is a main task for machine learning (M...
While important advances have been made in high-resolution mass spectrometry (HRMS) and its applicat...
Abstract: The aim of the paper is to present the results obtained by utilization of an original appr...
Abstract In many cases, an unknown to an investigator is actually known in the chemical literature. ...
a<p>Library; <i><sup>b</sup></i>Number of tautomers; <i><sup>c</sup></i>Molecular weight; <i><sup>d<...
<p><b>A.</b> VLS dot plot of score values <i>vs</i> molecular volume. Compounds acting as ligands fr...
The field of Chemoinformatics has enabled QSAR/QSPR predictive models useful for the rapid virtual a...
Compound names are colored differently, according to the allosteric sites wherein they were docked, ...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
Compounds used in this work. Each row includes: compound ID; SMILES; molecular weight; assignment to...
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its ac...
While important advances have been made in high-resolution mass spectrometry (HRMS) and its applicat...
The process of compound selection and prioritization is crucial for both combinatorial chemistry (CB...
ha eti ge cif hi o e ha proach of identifying similar compounds using hetero- compound. Pierens et a...
The prediction of compound properties from chemical structure is a main task for machine learning (M...
While important advances have been made in high-resolution mass spectrometry (HRMS) and its applicat...
Abstract: The aim of the paper is to present the results obtained by utilization of an original appr...
Abstract In many cases, an unknown to an investigator is actually known in the chemical literature. ...