ebola is one of the members of filoviruses family. it causes severe hemorrhagic with the human mortality rate of 50-90%. in the initial steps of infection, it enters the host cell by glyco protein1 (gp1). gp1 is a big subunit with the molecular weight of 130 kda. its n-terminal domain is responsible for attaching the host cell. in the present study, a database containing 100.000 drug like chemi...

Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost-effective and time-saving technique for the discovery of lead compounds. Here, the basic ideas and computational tools for virtual screening have been briefly introduced, and emphasis is placed on aspects of recent development of docking-based virtual screening, scoring functions in molecular do...

Computers are routinely used in the drug discovery process. Virtual screening is defined to be the selection of compounds by evaluating their desirability in a computational model. Usually the predicted property is the bioactivity of a compound in an in vitro assay. Based on the classic Fischer lock and key-model, virtual screening is either ligand-or structure-based. In three-dimensional virtu...