Probabilistic Pocket Druggability Prediction via One-Class Learning.

ABSTRACT: The choice of target pocket is a key step in a drug discovery campaign. This step can be supported by in silico druggability prediction. In the literature, druggability prediction is often approached as a two-class classification task that distinguishes between druggable and non-druggable (or less druggable) pockets (or voxels). Apart from obvious cases, however, the non-druggable class is conceptually ambiguous. This is because any pocket (or target) is only non-druggable until a drug is found for it. It is therefore more appropriate to adopt a one-class approach, which uses only unambiguous information, namely, druggable pockets. Here, we propose using the import vector domain description (IVDD) algorithm to support this task. IVDD is a one-class probabilistic kernel machine that

SUBMITTER: Aguti R 

PROVIDER: S-EPMC9278401 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature