Conceptual Map of Computational Drug Discovery

Conceptual Map of Computational Drug Discover

Dashboard of PCA plots for chemical space of influenza A and B neuraminidase inhibitors

PCA scores and loadings plot of Influenza A and B Neuraminidase Inhibitors

R code of the Efficient Linear Method (ELM)

<p>R code of the Efficient Linear Method (ELM) for constructing QSAR/QSPR models that is readily interpretable.</p

Predicting the Oligomeric States of Fluorescent Proteins

<p>Dataset and R source code from the article "Predicting the Oligomeric States of Fluorescent Proteins".</p

Exploring the Chemical Space of Influenza Neuraminidase Inhibitors

<p>Supplementary data for the article entitled <i>"Exploring the chemical space of influenza neuraminidase inhibitors"</i>.</p><p>The following files are provided herein:<br>- Data set of inhibitors against neuraminidase from Influenza types A and B (XLSX file format)<br>- Chemical structures of enumerated ligands for inhibitors against neuraminidase from Influenza types A and B (SDF file format)<br>- Chemical structures of FDA approved drugs for combating Influenza virus</p

Navigating the chemical space of dipeptidyl peptidase-4 inhibitors

<p>Data set used in this study is provided in the Excel file.</p

Unraveling the origin of splice switching activity of hemoglobin beta-globin gene modulators via QSAR modeling

<p>This supplementary data is comprised of 3 files as follows:</p> <p>1. active.zip (CSV of the set of active compounds)</p> <p>2. inactive.zip (CSV of the set of inactive compounds)</p> <p>3. 50models.zip (CSV for 50 models derived from independent data splits)</p> <p>Note: Each CSV file are comprised of the SMILES, CID, Activity class label for 50models.zip as well as the selected features.</p