| 1 | Journal of Computer-Aided Molecular Design | 31 | 2.5K | 2 | 3 |
| 2 | Journal of Chemical Theory and Computation | 28 | 1.5K | 39 | 142 |
| 3 | Journal of the American Chemical Society | 2 | 967 | 21979 | 5653 |
| 4 | Journal of Chemical Physics | 7 | 960 | 3464 | 1087 |
| 5 | Annual Review of Biophysics | 2 | 686 | 3 | 16 |
| 6 | Journal of Physical Chemistry B | 11 | 671 | 979 | 1029 |
| 7 | Current Opinion in Structural Biology | 1 | 471 | 806 | 110 |
| 8 | Structure | 1 | 470 | 2131 | 236 |
| 9 | Journal of Molecular Biology | 3 | 456 | 2303 | 1026 |
| 10 | Journal of Medicinal Chemistry | 2 | 439 | 6469 | 1447 |
| 11 | Living Journal of Computational Molecular Science | 5 | 335 | 1 | 1 |
| 12 | Biophysical Journal | 3 | 253 | 3487 | 1604 |
| 13 | Journal of Chemical & Engineering Data | 1 | 182 | 2911 | 610 |
| 14 | Annual Reports in Computational Chemistry | 1 | 170 | 20 | 6 |
| 15 | Journal of Chemical Information and Modeling | 12 | 169 | 105 | 728 |
| 16 | Communications Chemistry | 1 | 163 | 371 | 23 |
| 17 | Nature Chemistry | 1 | 149 | 1826 | 3385 |
| 18 | Physical Chemistry Chemical Physics | 2 | 85 | 12977 | 10544 |
| 18 | Current Topics in Medicinal Chemistry | 1 | 85 | 767 | 459 |
| 20 | Methods in Molecular Biology | 1 | 79 | 12043 | 1463 |
| 21 | Nature Methods | 1 | 45 | 2833 | 9234 |
| 21 | F1000Research | 3 | 45 | 1682 | 1690 |
| 23 | Chemical Science | 2 | 32 | 4933 | 17366 |
| 24 | Journal of Computational Chemistry | 2 | 31 | 1032 | 2383 |
| 25 | Chemical Research in Toxicology | 1 | 20 | 1862 | 3340 |
| 26 | Journal of Membrane Biology | 1 | 17 | 522 | 1141 |
| 27 | Bioorganic and Medicinal Chemistry Letters | 2 | 12 | 4118 | 13455 |
| 27 | Acta Crystallographica Section D: Structural Biology | 1 | 12 | 545 | 904 |
| 27 | Structural Dynamics | 1 | 12 | 335 | 685 |
| 30 | Scientific Reports | 1 | 10 | 46425 | 63976 |
| 31 | Digital Discovery | 1 | 8 | 194 | 413 |
| 32 | International Journal of Molecular Sciences | 1 | 6 | 58657 | 64421 |
| 33 | Biochemistry | 1 | 5 | 9302 | 20855 |
| 33 | ACS Infectious Diseases | 1 | 5 | 1217 | 4241 |
| 35 | Bioorganic and Medicinal Chemistry | 1 | 2 | 5966 | 16323 |
