Users want to download databases for docking. In ZINC15, there are some new facilities that give you more control over this. We have carved physicochemical space up into tranches. The primary axes are LogP (greasyness) and molecular weight (size). Let's get started.
Or select Tranches from the top line of [zinc15.docking.org zinc15.docking.org].
Question One is: do you want 2D or 3D molecular representations. You would want 2D for chemoinformatics applications, and 3D for docking. Let's pick 3D (top left).
Next question is, which tranches do you need? We suggest using the presets in the top right, which correspond current opinion in the field.
Having made your selection of tranches you want to download, you have 4 more questions to think about.
1. How long are you willing to wait (use the purchasability selector, default is "on demand", thus wait up to 10 weeks)
2. What pH range do you want? (pH selector, "usual" is the default, roughly 6.4 to 8.4)
3. Clean/Reactive axis. This is currently not supported. Stay Tuned!!!
4. Charge axis. Depending on the target, you may have good reasons to exclude one or more charges from the popup.
OK. So now you are ready to download. Click on the download button appears. From the modal dialog, you must make a few more choices.
1. Format (bottom left)
2. Download method (may we suggest wget or curl?)
3. You can optionally specify the last date you updated your copy of ZINC. Only subsets that have changed since then will be downloaded.