- Feature Paper
- Article
In Silico Structure-Based Approach for Group Efficiency Estimation in Fragment-Based Drug Design Using Evaluation of Fragment Contributions
- Dmitry A. Shulga,
- Nikita N. Ivanov and
- Vladimir A. Palyulin
The notion of a contribution of a specific group in an organic molecule’s property and/or activity is both common in our thinking and is still not strictly correct due to the inherent non-additivity of free energy with respect to molecular frag...

