Development of a ligand set enrichment pipeline for virtual screening using drug and protein structural similarity searches

ARCON, JUAN PABLO; RADUSKY, LEANDRO G; DEFELIPE, LUCAS ALFREDO; MARTI, MARCELO ADRIÁN; TURJANSKI, ADRIAN GUSTAVO

Sierra de la ventana

Congreso; XLIII Reunión Anual SAB 2014; 2014

Sociedad Argentina de Biofísica

The discovery of small molecules with biological activity, e.g. protein inhibition, is of great importance to provide drug candidates as potential therapeutic agents. A critical problem on drug discovery protocols is how to narrow the search of possibly active compounds from large ligand databases. The first step of this process is to identify compounds that bind to a specific target and this is usually done through high throughput screening of a set of compounds. Starting from a selected protein target, our objective is to select a small set of potential drug-like ligands adequate for performing a virtual screening procedure.