Table 4. Drug-drug comparison .
| Established Drug: Methotrexate | Virtual Screened Drug (PubChem id: 122677576) | |||
| Energy overview:Descriptors | MolDock Score | Rerank Score | MolDock Score | Rerank Score |
| Total Energy | -173.204 | -111.978 | -195.561 | -143.154 |
| External Ligand interactions | -185.718 | -132.69 | -209.335 | -172.055 |
| Protein - Ligand interactions | -185.718 | -132.69 | -209.335 | -172.055 |
| Steric (by PLP) | -166.874 | -114.476 | -199.728 | -137.014 |
| Steric (by LJ12-6) | -3.29 | -27.433 | ||
| Hydrogen bonds | -18.843 | -14.924 | -9.606 | -7.608 |
| Hydrogen bonds (no directionality) | 0 | 0 | ||
| Electrostatic (short range) | 0 | 0 | 0 | 0 |
| Electrostatic (long range) | 0 | 0 | 0 | 0 |
| Cofactor – Ligand | 0 | 0 | 0 | 0 |
| Steric (by PLP) | 0 | 0 | ||
| Steric (by LJ12-6) | 0 | 0 | ||
| Hydrogen bonds | 0 | 0 | 0 | 0 |
| Electrostatic | 0 | 0 | 0 | 0 |
| Water - Ligand interactions | 0 | 0 | 0 | 0 |
| Internal Ligand interactions | 12.513 | 20.712 | 13.774 | 28.9 |
| Torsional strain | 6.417 | 6.019 | 14.433 | 13.538 |
| Torsional strain (sp2-sp2) | 1.133 | 1.451 | ||
| Hydrogen bonds | 0 | 0 | ||
| Steric (by PLP) | 11.605 | 1.996 | 7.111 | 1.223 |
| Steric (by LJ12-6) | 11.565 | 12.688 | ||
| Electrostatic | 0 | 0 | 0 | 0 |
| Soft Constraint Penalty | 0 | 0 | ||
| Search Space Penalty | 0 | 0 |