Update 2015-06-10-docking.md

sawsimeon · web-flow · commit 4285ffb35b42 · 2016-07-21T12:38:45.000+07:00
diff --git a/_posts/2015-06-10-docking.md b/_posts/2015-06-10-docking.md
@@ -4,4 +4,4 @@ title: Molecular docking
 subtitle: A Brief Introduction
 ---
 
-When there is a crystal structure or a high-quality homology model (verified via PROCHECK or others softwares) is available for the target, it is possible to performed molecular docking. The crystal structure can be utilized in several ways. One of the ways is to investigate how a molecules might be modified to improve its potency, selectivity and ADME properties.
+When there is a crystal structure or a high-quality homology model (verified via PROCHECK or others softwares) is available for the target, it is possible to performed molecular docking. The crystal structure can be utilized in several ways. One of the ways is to investigate how a molecules might be modified to improve its potency, selectivity and ADME properties. Generally, docking consists of two parts, which are sampling and scoring. In the sampling part, the ligand is docked into the protein cavity in many different ways using different conformations of the ligand. Once the ligand is docked, The docking poses are scored. The scoring is an estimate of the free energy binding interaction between the ligand and the protein. A specific scoring function is utilized for scoring the free energy of the interaction. The molecular docking was perform in jupyter notebook.
