DockNmine, a Web Portal to Assemble and Analyse Virtual and Experimental Interaction Data.

ABSTRACT: Scientists have to perform multiple experiments producing qualitative and quantitative data to determine if a compound is able to bind to a given target. Due to the large diversity of the potential ligand chemical space, the possibility of experimentally exploring a lot of compounds on a target rapidly becomes out of reach. Scientists therefore need to use virtual screening methods to determine the putative binding mode of ligands on a protein and then post-process the raw docking experiments with a dedicated scoring function in relation with experimental data. Two of the major difficulties for comparing docking predictions with experiments mostly come from the lack of transferability of experimental data and the lack of standardisation in molecule names. Although large portals like PubChe

SUBMITTER: Gheyouche E 

PROVIDER: S-EPMC6829441 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature