Prediction of protein-ligand interaction using the PASS and SPrOS algorithms

3^rd scenario

Choose a combined target-ligand set for comparing the protein-ligand pair with both data types to assess the putative interaction with Binding Estimate (BE).

Structure requirements:

• at least three carbone atoms;
• electrically neutral molecule;
• the single molecule, no isolated atoms;
• molecular weight no more than 1250 Da;
• no more than four peptide bonds;
• Marvin JS runs in any HTML5-capable browser without any plugin. For IE, version 9 or above is needed for Marvin JS due to use of HTML5;

Sequence requirements:

• Fasta format;
• symbols for only 20 canonical residues;
• must contain at least 30 amino acid residues.