Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.

ABSTRACT: Structure-activity relationship modelling is frequently used in the early stage of drug discovery to assess the activity of a compound on one or several targets, and can also be used to assess the interaction of compounds with liability targets. QSAR models have been used for these and related applications over many years, with good success. Conformal prediction is a relatively new QSAR approach that provides information on the certainty of a prediction, and so helps in decision-making. However, it is not always clear how best to make use of this additional information. In this article, we describe a case study that directly compares conformal prediction with traditional QSAR methods for large-scale predictions of target-ligand binding. The ChEMBL database was used to extract a data set co

SUBMITTER: Bosc N 

PROVIDER: S-EPMC6690068 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature