Differences

This shows you the differences between two versions of the page.

--- 1clickdocking [2013/10/10 15:53] – flack
+++ 1clickdocking [2024/04/09 09:55] (current) – rkiss
@@ Line 1: / Line 1: @@
-====== 1-Click Docking ======
+====== 1-CLICK DOCKING ======
 //**"Molecular docking has never been easier!"**//
 **[[http://www.youtube.com/watch?v=xJicx3sqLpI|WATCH TUTORIAL VIDEO!]]**
-{{:1clickdocking_new.png?800|}}
+{{:1clickdocking_new.png?600|}}
 Docking predicts the binding orientation and affinity of a ligand to a target. [[https://mcule.com/apps/1-click-docking/|1-Click Docking]] is the easiest molecular docking solution online.
@@ Line 18: / Line 18: @@
 ===== Results =====
-{{:1clickdockingres_new.png?800|}}
+{{:1clickdockingres_new.png?600|}}
 The best binding poses are listed together with their docking scores. More negative values indicate higher binding affinity. Binding poses can be displayed ("Visualize pose" button) and downloaded ("Download pose" button).
@@ Line 40: / Line 40: @@
 **3. Conversion of ligand 2D MOL to 3D MOL**
-Conversion is carried out by [[http://openbabel.org|OpenBabel]] (free and basic plan) or with [[https://www.chemaxon.com/marvin/help/calculations/conformation.html#conformer|ChemAxon's Conformers plugin]] (advanced and ultimate plan). To ensure that molecule conversions did not affect the identity of the molecule, InChI strings of the input ligand and output conformer are compared and in case of InChI mismatch, the ligand is skipped. If the conformer generation fails due to InChI mismatch, another defined stereoisomer is generated in step 2 (if possible).
+Conversion is carried out by [[http://openbabel.org|OpenBabel]] (free and basic plan) or with [[https://www.chemaxon.com/marvin/help/calculations/conformation.html#conformer|ChemAxon's Conformers plugin]]. To ensure that molecule conversions did not affect the identity of the molecule, InChI strings of the input ligand and output conformer are compared and in case of InChI mismatch, the ligand is skipped. If the conformer generation fails due to InChI mismatch, another defined stereoisomer is generated in step 2 (if possible).
 **4. Conversion of ligand 3D MOL to PDBQT**