pharmACOphore: multiple flexible ligand alignment based on ant colony optimization

info:eu-repo/semantics/publishe

Open Access

molecules and multiple ligand

Chemistry Central Journal Poster presentation New and improved features of the docking software PLANTS

© 2009 Exner et al; licensee BioMed Central Ltd. We will summarize the latest developments for our protein-ligand docking software PLANTS (Protein-Ligand ANT System) [1][2][3]. This will include the pre-processing of the ligands and the protein performed by the program SPORES (Structure PrOtonation and REcognition System), parameterization of a new scoring function, as well as the inclusion of additional degrees of freedom into the docking process like flexible side chains and essential water molecules. The use of constraints from experimental data for improving the docking poses will be presented. Finally, an outlook towards the possible usage of the PLANTS approach for the flexible alignment of multipl

Scouting Novel Protein Kinase A (PKA) Inhibitors by Using a Consensus Docking-Based Virtual Screening Approach

Virtual screening (VS) approaches have been constantly increasing their applications into hit discovery process. In the last few years, we have performed an intensive screening campaign using different in silico strategies and combining them with a biochemistry validation. In the present work, using a consensus docking approach, we have identified a small family of novel protein kinase A (PKA) inhibitors. In particular, an anthraquinone derivative (compound 11) has shown an interesting inhibitory activity versus PKA with an IC50 value of 27 \u3bcM