Small molecule drugs may interact with many proteins. Some of these interactions may cause unexpected effects, including side effects or potentially useful therapeutic effects.
FragFEATURE is a data-driven computational method for fragment binding prediction. It predicts small molecule fragments preferred by a protein structure using a knowledge base of all previously observed protein-fragment interactions.
Druggability of a protein is its potential to be modulated by drug-like molecules. It is important in the target selection phase. We developed DrugFEATURE to quantify druggability by assessing the microenvironments in potential small-molecule binding sites.