Ontology highlight
ABSTRACT:
SUBMITTER: Allen WJ
PROVIDER: S-EPMC4469538 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Allen William J WJ Balius Trent E TE Mukherjee Sudipto S Brozell Scott R SR Moustakas Demetri T DT Lang P Therese PT Case David A DA Kuntz Irwin D ID Rizzo Robert C RC
Journal of computational chemistry 20150601 15
This manuscript presents the latest algorithmic and methodological developments to the structure-based design program DOCK 6.7 focused on an updated internal energy function, new anchor selection control, enhanced minimization options, a footprint similarity scoring function, a symmetry-corrected root-mean-square deviation algorithm, a database filter, and docking forensic tools. An important strategy during development involved use of three orthogonal metrics for assessment and validation: pose ...[more]