--- a +++ b/docs/source/notes/DTI.rst @@ -0,0 +1,67 @@ +What is drug repurposing, virtual screening and drug-target interaction prediction? +================================================================================================ + +Drug Repurposing +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Drug repurposing aims to repivot an existing drug to a new therapy. + + + +Virtual Screening +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Virtual screening means to use computer software to automatically screen + a huge space of potential drug-target pairs to obtain a predicted binding score. + + + +Drug-Target Interaction +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + + +Both of these tasks are able to save cost, time, and facilitate drug discovery. +Deep learning has shown strong performance in repurposing and screening. +It relies on the accurate and fast prediction of a fundamental task: +drug-target interaction prediction. +DTI prediction task aims to predict the input drug target pair’s interaction probability or binding score. +Given a powerful DTI model that is able to generalize over a new unseen dataset, +we can then extend to repurposing/screening. +For repurposing, given a new target of interest, +we can first pair it to a repurposing drug library. +Then this list of input drug-target pairs is fed into the trained DTI model, +which will output the predicted binding score. +Similarly, for virtual screening, given a list of screening drug-target pairs we want, +the DTI model can output the predicted interaction binding scores. +We can then rank the predicted outcome based on their binding scores and +test the top-k options in the wet lab after manual inspection. +DeepPurpose automates this process. By only requiring one line of code, +it aggregates five pretrained deep learning models and retrieves a list of ranked potential outcomes. + + + + +Identifying Drug-Target Interactions (DTI) will greatly narrow down +the scope of search of candidate medications, +and thus can plays a pivotal role in drug discovery. +Drugs usually interact with one or more proteins to achieve their functions. +However, discovering novel interactions between drugs +and target proteins is crucial for the development of new drugs, +since the aberrant expression of proteins may cause side effects of drugs. + + + +Considering that in vitro experiments are extremely costly and time-consuming, +high efficiency computational prediction methods could +serve as promising strategies for drug-target interaction (DTI) prediction. +In this project, our goal is to focus on deep learning approaches +for drug-target interaction (DTI) prediction. + + + + + + + + +