Open-source platform to benchmark fingerprints for ligand-based virtual screening.

ABSTRACT: : Similarity-search methods using molecular fingerprints are an important tool for ligand-based virtual screening. A huge variety of fingerprints exist and their performance, usually assessed in retrospective benchmarking studies using data sets with known actives and known or assumed inactives, depends largely on the validation data sets used and the similarity measure used. Comparing new methods to existing ones in any systematic way is rather difficult due to the lack of standard data sets and evaluation procedures. Here, we present a standard platform for the benchmarking of 2D fingerprints. The open-source platform contains all source code, structural data for the actives and inactives used (drawn from three publicly available collections of data sets), and lists of randomly selected

SUBMITTER: Riniker S 

PROVIDER: S-EPMC3686626 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature