%0 Journal Article
%T AMMOS: A Software Platform to Assist in silico Screening
%A Pencheva T.
%A Lagorce D.
%A Pajeva I.
%A Villoutreix B. O.
%J Bioautomation
%D 2009
%I 
%X Three software packages based on the common platform of AMMOS (Automated Molecular Mechanics Optimization tool for in silico Screening) for assisting virtual ligand screening purposes have been recently developed. DG-AMMOS allows generation of 3D conformations of small molecules using distance geometry and molecular mechanics optimization. AMMOS_SmallMol is a package for structural refinement of compound collections that can be used prior to docking experiments. AMMOS_ProtLig is a package for energy minimization of protein-ligand complexes. It performs an automatic procedure for molecular mechanics minimization at different levels of flexibility - from rigid to fully flexible structures of both the ligand and the receptor. The packages have been tested on small molecules with a high structural diversity and proteins binding sites of completely different geometries and physicochemical properties. The platform is developed as an open source software and can be used in a broad range of in silico drug design studies.
%K Virtual ligand screening
%K Structure-based drug design
%K Molecular mechanics
%K 3D generation
%U http://www.clbme.bas.bg/bioautomation/2009/vol_13.4/files/13.4_3.03.pdf