Screenie

Screenie computes the physicochemical and medicinal chemistry properties of molecules. Based on these calculated properties, it allows the user to construct a focused library from a larger set of compounds by applying filters (e.g., PAINS, toxic and unstable moieties, infeasible ring structures, and physicochemical rules similar to those used in the Lipinski Rule of Five).

📄️ User Inputs

Molecules are provided to Screenie in the SMILES representation. A single SMILES string (label “1” in Figure 1) or a “.csv” file containing a set of SMILES strings in a single column can be provided (label “2” in Figure 1) by the user. When providing a “.csv” file, the file can have multiple columns, but only one column needs to be specified as the column containing the SMILES strings to be analysed using the drop-down menu (label “3” in Figure 1). An example of an input “.csv” file can be downloaded using the “Download Sample” button (label “4” in Figure 1). After entering a single SMILES or a “.csv” file of SMILES strings, clicking the “Submit” button (label “5” in Figure 1) calculates and displays the calculated properties of the submitted molecule(s).

📄️ Results

(A) “Browse” option